1 -ISIS- 06261213312D 29 33 0 0 1 0 0 0 0 0999 V2000 5.0242 -3.9510 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -3.5377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7378 -2.7072 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0224 -2.2980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3094 -3.5382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3106 -2.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 -2.4579 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0414 -3.1241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -3.7917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.0186 -1.4730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4557 -3.9491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 -5.1792 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3170 -3.9096 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6497 -4.3946 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8651 -4.1396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 -5.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -5.1792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9417 -4.3792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1375 -5.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1667 -3.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8856 -3.9371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8716 -2.2868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 -2.7049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5905 -2.6947 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5914 -3.5163 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2994 -3.9241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0112 -3.5148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0103 -2.6932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2977 -2.2809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 12 1 0 0 0 0 14 15 1 1 0 0 0 3 4 2 0 0 0 0 12 16 1 6 0 0 0 6 7 1 0 0 0 0 12 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 17 19 1 6 0 0 0 18 9 1 1 0 0 0 9 5 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 24 22 1 0 0 0 0 22 23 1 0 0 0 0 24 25 1 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 18 13 1 0 0 0 0 13 14 1 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 M END > 8 > 32 > 0.26 > 31 > 0.5 > 64 > 0.043 > 12 > 3.46 > 0.3 $$$$ 6 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 3.7250 -3.9292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9558 -4.2233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 -5.0460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2404 -4.5770 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4414 -3.2902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1578 -2.8769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 -2.0463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4396 -1.6372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 -2.8773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7232 -2.0530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 -1.8014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -2.4703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9436 -3.1352 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4369 -0.8122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 -3.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 -2.8708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3404 -3.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8870 -2.5795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4696 -1.8691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6650 -2.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7875 -5.2583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3485 -5.5607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6292 -5.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -4.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 -5.8417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 2 3 1 0 0 0 0 8 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 21 4 1 0 0 0 0 15 16 1 0 0 0 0 1 13 1 1 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 4 1 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 1 2 1 0 0 0 0 3 21 1 0 0 0 0 9 5 1 0 0 0 0 22 23 1 0 0 0 0 3 22 1 1 0 0 0 5 6 2 0 0 0 0 4 24 1 6 0 0 0 10 11 1 0 0 0 0 21 25 1 1 0 0 0 M END > 8 > >64 > 0.29 > 28 > 4 > >64 > 0.08 > 50 > 1.15 > 0.35 $$$$ 9 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 0.4840 -3.2382 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.2532 -3.9539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1588 -3.0037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0129 -2.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -4.5531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4954 -4.1880 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1514 -2.1520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -3.4019 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4844 -1.9246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -5.1728 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4057 -4.7943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4975 -4.9407 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8061 -1.7672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 -2.9997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 -5.7993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1023 -5.3908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5258 -2.1753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7962 -1.0046 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 -4.9656 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 -3.4087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -2.9928 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.7140 -3.3219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2631 -2.7061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8471 -1.9936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0411 -2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 2 1 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 M END > 16 > >64 > 0.6 > 27 > 8 > >64 > 0.11 > 73 > 0.6 > 0.41 $$$$ 10 -ISIS- 06261213312D 23 25 0 0 1 0 0 0 0 0999 V2000 3.2265 -4.5866 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9914 -5.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9211 -4.3424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -3.9006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4295 -5.9409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2209 -5.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9102 -3.4646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6220 -4.7501 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2220 -3.2328 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 -6.5812 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1823 -6.1868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2216 -6.3448 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5835 -3.0656 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -4.3330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 -7.2251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -6.8109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3267 -3.4835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5704 -2.2798 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0555 -4.7394 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7667 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -4.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9042 -4.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 2 1 1 1 0 0 0 19 20 1 0 0 0 0 1 3 1 0 0 0 0 20 21 1 0 0 0 0 1 4 1 0 0 0 0 21 22 1 0 0 0 0 5 2 1 0 0 0 0 22 23 1 0 0 0 0 M END > 8 > >64 > 0.34 > 24 > 6 > >64 > 0.11 > 55 > 1.79 > 0.33 $$$$ 11 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 2.6537 -2.7698 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8898 -3.0191 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2788 -3.2088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -1.9465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6379 -3.7576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2233 -2.5178 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0104 -2.6702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3589 -4.0427 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7902 -1.9548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -3.7576 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8826 -4.5384 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5724 -2.9844 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7505 -2.9957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1401 -4.3947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -4.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1948 -2.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8460 -3.8758 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4023 -2.5141 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2190 -1.9366 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2267 -5.2151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -5.4250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3220 -6.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 -6.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3520 -5.3492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 -4.9043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 2 1 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 M END > 7 > >64 > 0.14 > 50 > 4 > >64 > 0.098 > 41 > 1.11 > 0.35 $$$$ 12 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 3.3746 -3.1156 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6106 -3.3649 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9996 -3.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6570 -2.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3587 -4.1035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9441 -2.8636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7313 -3.0160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0797 -4.3885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 -2.3006 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5435 -4.1035 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6035 -4.8842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -3.3302 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4713 -3.3415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 -4.7405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 -4.8800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5260 -3.0892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5668 -4.2216 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1232 -2.8599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 -2.2825 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9476 -5.5609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -5.7708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0429 -6.5350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8630 -6.4892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0729 -5.6950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3824 -5.2501 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 -3.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 2 1 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 3 7 2 0 0 0 0 16 26 2 0 0 0 0 M END > 23 > >64 > 9.5 > 2 > 16 > >64 > 2.3 > 7 > 0.45 > 0.46 $$$$ 13 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 2.0953 -4.6506 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8317 -5.4236 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8325 -4.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5960 -3.9172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2800 -6.0821 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0144 -5.6641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8400 -3.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5623 -4.8531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1198 -3.2240 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 -6.7468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0678 -6.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -6.4815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5581 -3.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3252 -4.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -7.4354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3333 -6.9592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3322 -3.5337 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5613 -2.2490 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3374 -6.4860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0758 -4.8746 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -4.4333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5878 -4.8675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3389 -4.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3380 -3.5566 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.5793 -3.1224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 -3.5617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0933 -3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 2 1 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 3 8 1 0 0 0 0 24 27 1 0 0 0 0 M END > 6 > 64 > 0.16 > 38 > 2 > >64 > 0.1 > 20 > 1.89 > 0.38 $$$$ 14 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 3.7208 -4.0167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9516 -4.3108 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9890 -5.1335 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7831 -5.3521 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2363 -4.6645 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3443 -5.6482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5762 -5.3473 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0605 -4.6276 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -6.1243 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9395 -3.2227 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4372 -3.3777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1537 -2.9644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1508 -2.1338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 -1.7247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7224 -2.9648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 -2.1405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -1.8889 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4522 -2.5578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 -0.8997 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8688 -3.3757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -2.9583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2957 -3.3670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0040 -2.9532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0019 -2.1289 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2854 -1.7202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5709 -2.1358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7148 -1.7136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 13 14 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 5 8 1 6 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 10 1 0 0 0 0 10 15 1 0 0 0 0 4 9 1 6 0 0 0 14 19 1 0 0 0 0 4 5 1 0 0 0 0 12 20 1 0 0 0 0 1 10 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 1 1 0 0 0 0 15 11 1 0 0 0 0 11 12 2 0 0 0 0 3 6 1 1 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 24 27 1 0 0 0 0 M END > 2 > 64 > 0.1 > 20 > 1 > >64 > 0.048 > 21 > 2.45 > 0.32 $$$$ 15 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 1.4917 -2.7625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7224 -3.0566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7599 -3.8793 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5539 -4.0980 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0071 -3.4103 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1151 -4.3941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -3.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -4.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -3.9792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2081 -2.1235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9245 -1.7102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9216 -0.8797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2063 -0.4705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 -1.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4899 -0.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -0.6348 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2230 -1.3036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7103 -1.9685 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2036 0.3545 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6396 -2.1216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3500 -1.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1052 -2.0335 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4068 -2.8049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1737 -2.5038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8726 -1.7369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 6 1 1 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 1 2 1 0 0 0 0 5 7 1 6 0 0 0 2 3 1 0 0 0 0 4 8 1 6 0 0 0 3 4 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 6 9 1 0 0 0 0 13 19 1 0 0 0 0 4 5 1 0 0 0 0 11 20 1 0 0 0 0 14 10 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 5 1 1 0 0 0 0 1 18 1 1 0 0 0 22 23 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 22 1 0 0 0 0 M END > 4 > >64 > 0.076 > 53 > 2 > >64 > 0.052 > 38 > 1.28 > 0.35 $$$$ 16 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 1.4078 -4.9923 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1442 -5.7653 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1450 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9085 -4.2589 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -6.4238 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3269 -6.0058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1525 -3.8248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -5.1948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4323 -3.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0957 -7.0885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3803 -6.6991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3109 -6.8232 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8706 -3.4189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -4.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 -7.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3542 -7.3009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6447 -3.8754 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 -2.5906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0249 -6.8277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 -5.2162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1375 -4.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -5.2125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1114 -6.0492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 -5.8253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7242 -4.9886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 6 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 2 0 0 0 0 10 15 1 6 0 0 0 12 16 1 1 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 16 19 1 0 0 0 0 7 9 1 0 0 0 0 10 12 1 0 0 0 0 14 17 1 0 0 0 0 14 20 1 0 0 0 0 2 1 1 1 0 0 0 20 21 1 0 0 0 0 1 3 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 1 4 1 0 0 0 0 5 2 1 0 0 0 0 2 6 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 22 1 0 0 0 0 M END > 8 > >64 > 0.073 > 110 > 4 > >64 > 0.088 > 45 > 0.8 > 0.41 $$$$ 17 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 7.4708 -2.3167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1874 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8956 -2.3115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8936 -1.4872 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1771 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4626 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6042 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3289 -2.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0453 -2.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 -1.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 -1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6141 -2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 -1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 -1.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3439 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -2.5810 0.0000 N 0 0 2 0 0 0 0 0 0 0 0 0 5.3244 -0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7605 -2.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -3.3750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8433 -3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -4.4918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6748 -4.7105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1279 -4.0228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2360 -5.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4678 -4.7056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 -3.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 -5.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 4 7 1 6 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 12 1 0 0 0 0 12 8 1 0 0 0 0 11 17 1 0 0 0 0 1 6 1 0 0 0 0 9 18 1 0 0 0 0 8 9 2 0 0 0 0 16 19 1 1 0 0 0 19 20 1 0 0 0 0 2 3 1 0 0 0 0 9 10 1 0 0 0 0 3 4 1 0 0 0 0 10 11 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 11 13 1 0 0 0 0 21 24 1 1 0 0 0 12 13 2 0 0 0 0 24 25 1 0 0 0 0 4 5 1 0 0 0 0 23 26 1 6 0 0 0 5 6 1 0 0 0 0 22 27 1 6 0 0 0 1 18 1 6 0 0 0 M END > 4 > >64 > 0.2 > 20 > 4 > >64 > 0.082 > 49 > 2.4 > 0.32 $$$$ 18 -ISIS- 06261213312D 30 34 0 0 1 0 0 0 0 0999 V2000 2.8417 -3.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0724 -3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -4.4918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9039 -4.7105 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3571 -4.0228 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4651 -5.0066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 -4.7056 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -3.9860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 -5.4827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5581 -2.7360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2745 -2.3227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 -1.4922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5563 -1.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 -2.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 -1.4989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0549 -1.2473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -1.9161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0603 -2.5810 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5536 -0.2580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9896 -2.7341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -2.3167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4165 -2.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4062 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6918 -1.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1228 -1.4872 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1205 -2.3126 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8301 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5467 -2.3166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5490 -1.4912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8348 -1.0742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 2 3 1 0 0 0 0 5 8 1 6 0 0 0 3 4 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 4 9 1 6 0 0 0 13 19 1 0 0 0 0 4 5 1 0 0 0 0 11 20 1 0 0 0 0 14 10 1 0 0 0 0 20 21 1 0 0 0 0 1 18 1 1 0 0 0 21 22 1 0 0 0 0 5 1 1 0 0 0 0 10 11 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 25 23 1 0 0 0 0 23 24 1 0 0 0 0 25 26 1 0 0 0 0 11 12 1 0 0 0 0 3 6 1 1 0 0 0 12 13 2 0 0 0 0 13 15 1 0 0 0 0 14 15 2 0 0 0 0 1 2 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 M END > 8 > 32 > 0.25 > 32 > 0.5 > 64 > 0.028 > 18 > 3.64 > 0.29 $$$$ 19 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 1.1000 -0.5667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3308 -0.8608 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3682 -1.6835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1623 -1.9021 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6154 -1.2145 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2765 -2.1982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 -1.8973 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4396 -1.1776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4527 -2.6743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 0.4917 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6749 0.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3831 0.4968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3811 1.3211 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6646 1.7298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 1.3142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0917 1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 0.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 0.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 1.3162 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8146 1.7253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 0.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3132 1.5611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8314 0.8922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3186 0.2273 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8119 2.5503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2480 0.0743 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 8 1 6 0 0 0 4 9 1 6 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 1 1 0 0 0 0 3 6 1 1 0 0 0 6 7 1 0 0 0 0 10 11 1 0 0 0 0 13 16 1 1 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 21 17 1 0 0 0 0 20 26 1 0 0 0 0 10 15 1 0 0 0 0 18 27 1 0 0 0 0 17 18 2 0 0 0 0 11 12 1 0 0 0 0 18 19 1 0 0 0 0 12 13 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 10 27 1 6 0 0 0 1 25 1 1 0 0 0 M END > 2 > 45 > 0.1 > 20 > 0.85 > >64 > 0.038 > 22 > 2.44 > 0.32 $$$$ 20 -ISIS- 06261213312D 24 27 0 0 1 0 0 0 0 0999 V2000 5.6450 -3.6385 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 -3.2252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3586 -2.3947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6432 -1.9855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9302 -3.2257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 -2.4014 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1478 -2.1454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6622 -2.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -3.4792 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.6394 -1.1605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0766 -3.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5254 -4.8667 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9379 -3.5971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -4.0821 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4859 -3.8271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -5.6625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3500 -4.8667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5625 -4.0667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7583 -5.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7875 -3.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5065 -3.6246 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7228 -4.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5197 -4.1981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2997 -3.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 18 13 1 0 0 0 0 13 14 1 0 0 0 0 14 12 1 0 0 0 0 14 15 1 1 0 0 0 3 4 2 0 0 0 0 12 16 1 6 0 0 0 6 7 1 0 0 0 0 12 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 17 19 1 6 0 0 0 18 9 1 1 0 0 0 9 5 1 0 0 0 0 11 20 1 0 0 0 0 20 21 1 0 0 0 0 4 6 1 0 0 0 0 21 22 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 2 11 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 21 1 0 0 0 0 M END > 4 > >64 > 0.054 > 74 > 2 > >64 > 0.051 > 39 > 1.59 > 0.36 $$$$ 21 -ISIS- 06261213312D 24 27 0 0 1 0 0 0 0 0999 V2000 9.7088 -8.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 -9.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -7.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4088 -7.6517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8837 -8.3092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3911 -8.9822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6039 -8.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -9.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6413 -6.7327 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.8598 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 -5.6476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1461 -5.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1479 -6.8878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4326 -6.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4344 -5.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6432 -5.3895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1552 -6.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1457 -4.4098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 -6.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 -6.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.9741 -6.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3427 -5.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7512 -5.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0171 -5.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 9 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 15 2 0 0 0 0 10 19 1 0 0 0 0 14 13 2 0 0 0 0 4 9 1 1 0 0 0 7 3 1 0 0 0 0 7 6 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 1 0 0 0 5 1 1 6 0 0 0 6 2 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 10 1 0 0 0 0 14 15 1 0 0 0 0 10 11 2 0 0 0 0 9 14 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 20 1 0 0 0 0 M END > 8 > >64 > 0.12 > 67 > 2 > >64 > 0.076 > 26 > 1.32 > 0.36 $$$$ 22 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 6.4208 -0.3250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1398 -0.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8486 -0.3165 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8447 0.5095 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1257 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4107 0.4993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2783 -0.7469 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9948 -0.3335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9919 0.4970 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 0.9061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5635 -0.3340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5648 0.4903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7812 0.7463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2956 0.0800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7792 -0.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2727 1.7311 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7099 -0.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -1.9750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5712 -0.7054 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9038 -1.1904 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1192 -0.9355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -2.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9833 -1.9750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1958 -1.1750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3917 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5542 0.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 11 7 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 10 16 1 0 0 0 0 7 8 2 0 0 0 0 8 17 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 24 19 1 0 0 0 0 19 20 1 0 0 0 0 20 18 1 0 0 0 0 9 10 2 0 0 0 0 20 21 1 1 0 0 0 10 12 1 0 0 0 0 18 22 1 6 0 0 0 11 12 2 0 0 0 0 18 23 1 0 0 0 0 3 4 1 0 0 0 0 23 24 1 0 0 0 0 4 5 1 0 0 0 0 23 25 1 6 0 0 0 24 15 1 1 0 0 0 1 17 1 6 0 0 0 5 6 1 0 0 0 0 4 26 1 6 0 0 0 M END > 4 > >64 > 0.19 > 21 > 1.4 > >64 > 0.093 > 15 > 2.41 > 0.34 $$$$ 23 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 4.6917 0.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4106 -0.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 0.1460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1155 0.9720 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3966 1.3799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6815 0.9618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -0.2844 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2656 0.1290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2628 0.9595 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 1.3686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8344 0.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8356 0.9528 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 1.2088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5664 0.5425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0500 -0.1250 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.5436 2.1936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 -0.2824 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 -1.5125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1580 -0.2429 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8253 -0.7279 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6099 -0.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -2.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2542 -1.5125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4667 -0.7125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6625 -2.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 1.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 11 7 1 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 10 16 1 0 0 0 0 7 8 2 0 0 0 0 8 17 1 0 0 0 0 1 6 1 0 0 0 0 8 9 1 0 0 0 0 2 3 1 0 0 0 0 24 19 1 0 0 0 0 19 20 1 0 0 0 0 20 18 1 0 0 0 0 9 10 2 0 0 0 0 20 21 1 1 0 0 0 10 12 1 0 0 0 0 18 22 1 6 0 0 0 11 12 2 0 0 0 0 18 23 1 0 0 0 0 3 4 1 0 0 0 0 23 24 1 0 0 0 0 4 5 1 0 0 0 0 23 25 1 6 0 0 0 24 15 1 1 0 0 0 1 17 1 6 0 0 0 5 6 1 0 0 0 0 4 26 1 1 0 0 0 M END > 2 > >64 > 0.098 > 20 > 0.85 > >64 > 0.051 > 17 > 2.41 > 0.34 $$$$ 24 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 9.7088 -8.3067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6498 -9.7590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6058 -7.9048 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4088 -7.6517 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8837 -8.3092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3911 -8.9822 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6039 -8.7309 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9417 -9.2163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6413 -6.7327 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 10.8598 -6.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8610 -5.6476 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1461 -5.2348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1479 -6.8878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4326 -6.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4344 -5.6469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6432 -5.3895 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1552 -6.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1457 -4.4098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5744 -6.8873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1542 -6.2958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.9741 -6.4127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3427 -5.6710 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7512 -5.0912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0171 -5.4746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1866 -8.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 15 2 0 0 0 0 10 19 1 0 0 0 0 14 13 2 0 0 0 0 4 9 1 1 0 0 0 7 3 1 0 0 0 0 7 6 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 1 0 0 0 5 1 1 6 0 0 0 6 2 1 6 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 13 10 1 0 0 0 0 14 15 1 0 0 0 0 10 11 2 0 0 0 0 9 14 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 20 1 0 0 0 0 8 25 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 9 1 0 0 0 0 M END > 32 > >64 > 2.3 > 14 > 11 > >64 > 0.55 > 20 > 1.69 > 0.35 $$$$ 25 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 4.1875 -4.5750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4183 -4.8691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4557 -5.6918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7029 -5.2228 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9039 -3.9360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 -3.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6175 -2.6922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9021 -2.2830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 -3.5232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1857 -2.6989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4007 -2.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9189 -3.1161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4061 -3.7810 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.8994 -1.4580 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3355 -3.9341 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0458 -3.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8029 -3.8418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3495 -3.2253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9321 -2.5149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1275 -2.6925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4958 -5.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -5.9042 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8333 -6.4875 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -6.2066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -5.7917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 5 6 2 0 0 0 0 8 14 1 0 0 0 0 1 2 1 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 15 16 1 0 0 0 0 1 13 1 1 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 22 4 1 0 0 0 0 4 21 1 6 0 0 0 4 1 1 0 0 0 0 3 22 1 0 0 0 0 22 23 1 1 0 0 0 9 5 1 0 0 0 0 24 25 1 0 0 0 0 3 24 1 1 0 0 0 M END > 4 > >64 > 0.073 > 55 > 8 > >64 > 0.04 > 200 > 3.14 > 0.24 $$$$ 26 -ISIS- 06261213312D 24 28 0 0 1 0 0 0 0 0999 V2000 2.2042 -2.3292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4349 -2.6233 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -3.4460 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7196 -2.9770 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9206 -1.6902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6370 -1.2769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6341 -0.4463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -0.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2057 -1.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -0.4530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4174 -0.2014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9355 -0.8703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4228 -1.5352 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9161 0.7878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -1.6882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0625 -1.2708 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8195 -1.5960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3662 -0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9487 -0.2691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 -0.4466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -3.6583 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6792 -4.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -4.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 2 3 1 0 0 0 0 8 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 22 4 1 0 0 0 0 15 16 1 0 0 0 0 1 13 1 1 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 4 1 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 1 2 1 0 0 0 0 4 21 1 6 0 0 0 9 5 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 1 0 0 0 22 23 1 1 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 M END > 32 > >64 > 0.47 > 68 > 16 > >64 > 1.6 > 10 > 1.54 > 0.32 $$$$ 27 -ISIS- 06261213312D 24 27 0 0 1 0 0 0 0 0999 V2000 5.7414 -5.5444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4578 -5.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4550 -4.3005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7396 -3.8914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0266 -5.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0278 -4.3026 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2398 -4.0452 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 -4.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -5.3864 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.7378 -3.0664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 -6.1706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2008 -6.4277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1996 -7.2527 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9839 -7.5088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4697 -6.8420 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5315 -7.7366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1730 -5.5424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8868 -5.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6019 -5.5402 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0170 -6.2507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4284 -5.5356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2947 -6.8425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2378 -8.2938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7783 -7.4000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 1 2 2 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 1 0 0 0 6 7 1 0 0 0 0 2 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 19 21 1 0 0 0 0 9 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 15 22 1 6 0 0 0 5 6 2 0 0 0 0 14 23 1 6 0 0 0 11 9 1 1 0 0 0 16 24 1 0 0 0 0 M END > 8 > >64 > 0.11 > 73 > 6 > >64 > 0.093 > 65 > 0.92 > 0.36 $$$$ 28 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 2.7792 -4.2000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0099 -4.4941 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 -5.3168 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2946 -4.8478 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4956 -3.5610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2120 -3.1477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 -2.3172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4938 -1.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -3.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7774 -2.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9924 -2.0723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -2.7411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 -3.4060 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.4911 -1.0830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -3.5591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3945 -3.4668 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0875 -5.0583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -5.5292 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4026 -5.8316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -5.4167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.8858 -4.1243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2110 -3.3673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3875 -2.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 -6.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 2 3 1 0 0 0 0 8 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 19 4 1 0 0 0 0 15 16 1 0 0 0 0 1 13 1 1 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 4 18 1 6 0 0 0 9 10 2 0 0 0 0 3 19 1 0 0 0 0 4 1 1 0 0 0 0 20 21 1 0 0 0 0 1 2 1 0 0 0 0 3 20 1 1 0 0 0 22 17 1 0 0 0 0 23 22 1 0 0 0 0 17 23 1 0 0 0 0 9 5 1 0 0 0 0 5 6 2 0 0 0 0 17 24 1 0 0 0 0 10 11 1 0 0 0 0 19 25 1 6 0 0 0 M END > 8 > >64 > 0.15 > 53 > 2 > >64 > 0.049 > 41 > 1.21 > 0.35 $$$$ 29 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 0.4181 -4.6055 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2015 -4.8641 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6911 -4.1999 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2081 -3.5279 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4240 -3.7817 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -2.9175 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2406 -2.6704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -1.8413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -1.5815 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 -2.2489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9581 -3.0860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6745 -2.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 -1.8422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 -1.4330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -3.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8917 -2.8792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1918 -3.6462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 -3.6024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2268 -2.8065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5356 -2.3586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -5.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0167 -4.6000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 -4.1958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6083 -5.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 8 1 0 0 0 0 7 8 2 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 12 16 1 0 0 0 0 3 4 1 0 0 0 0 16 17 1 0 0 0 0 4 5 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 10 6 1 0 0 0 0 5 1 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 4 6 1 1 0 0 0 7 11 1 0 0 0 0 1 23 1 1 0 0 0 9 10 2 0 0 0 0 23 24 1 0 0 0 0 11 12 2 0 0 0 0 3 25 1 6 0 0 0 1 2 1 0 0 0 0 2 26 1 6 0 0 0 M END > 16 > >64 > 0.4 > 40 > 16 > >64 > 0.39 > 41 > 0.56 > 0.35 $$$$ 30 -ISIS- 06261213312D 24 26 0 0 1 0 0 0 0 0999 V2000 1.0914 -1.4694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 -1.0560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 -0.2255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0896 0.1836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3766 -1.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 -0.2300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4048 0.0279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -0.6400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -1.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -1.4625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0833 1.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -2.0902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4565 -2.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 -3.1700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1889 -2.7635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6748 -3.4327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1885 -4.1016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6542 -1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 -3.6625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4583 -1.2875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6042 -2.9750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 1 2 2 0 0 0 0 4 12 1 0 0 0 0 5 1 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 13 1 0 0 0 0 16 17 1 0 0 0 0 23 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 6 0 0 0 8 23 1 0 0 0 0 11 19 1 0 0 0 0 3 4 2 0 0 0 0 11 20 1 0 0 0 0 2 9 1 0 0 0 0 22 21 1 0 0 0 0 4 6 1 0 0 0 0 15 22 1 1 0 0 0 9 10 1 0 0 0 0 13 23 1 1 0 0 0 5 6 2 0 0 0 0 16 24 1 6 0 0 0 M END > 16 > >64 > 0.66 > 24 > 8 > >64 > 0.35 > 23 > 0.94 > 0.36 $$$$ 31 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 4.8831 -2.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 -2.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5966 -1.4130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8813 -1.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1682 -2.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1695 -1.4151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -1.1577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 -1.8276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -2.4989 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.8794 -0.1789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1234 -3.2831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3425 -3.5402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -4.3652 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1256 -4.6213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6114 -3.9545 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6731 -4.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 -5.5583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4364 -3.9550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3794 -5.4063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3146 -2.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3159 -3.4799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0310 -3.8913 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4472 -4.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8586 -3.8861 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.5715 -3.4708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 1 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 15 18 1 6 0 0 0 8 9 1 0 0 0 0 14 19 1 6 0 0 0 9 5 1 0 0 0 0 2 20 1 0 0 0 0 4 6 1 0 0 0 0 20 21 1 0 0 0 0 4 10 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 22 24 1 0 0 0 0 5 6 2 0 0 0 0 11 9 1 1 0 0 0 11 12 1 0 0 0 0 24 25 1 0 0 0 0 M END > 11 > >64 > 0.13 > 85 > 4 > >64 > 0.11 > 36 > 1.3 > 0.35 $$$$ 32 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 2.1039 -2.6694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8203 -2.2560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8175 -1.4255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -1.0164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 -2.2565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 -1.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6023 -1.1702 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 -1.8401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -2.5114 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1003 -0.1914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 -3.2956 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4367 -3.5527 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4379 -4.3777 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3464 -4.6338 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8322 -3.9670 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1060 -4.8616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -5.5708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6572 -3.9675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6003 -5.4188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 -2.6674 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2493 -2.2538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 -2.6652 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3795 -3.3757 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7909 -2.6606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9583 -1.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6698 -1.4198 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 1 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 15 18 1 6 0 0 0 8 9 1 0 0 0 0 14 19 1 6 0 0 0 9 5 1 0 0 0 0 2 20 1 0 0 0 0 4 6 1 0 0 0 0 20 21 1 0 0 0 0 4 10 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 22 24 1 0 0 0 0 5 6 2 0 0 0 0 11 9 1 1 0 0 0 11 12 1 0 0 0 0 22 25 1 0 0 0 0 1 2 2 0 0 0 0 25 26 1 0 0 0 0 M END > 23 > >64 > 0.39 > 59 > 23 > >64 > 0.4 > 58 > 0.66 > 0.39 $$$$ 33 -ISIS- 06261213312D 27 29 0 0 1 0 0 0 0 0999 V2000 0.5292 -3.1250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2393 -3.4203 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 -4.2428 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0456 -3.7718 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2456 -2.4902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9620 -2.0769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9591 -1.2463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -0.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 -2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -1.2530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7484 -0.9971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2628 -1.6633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7464 -2.3308 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2375 -0.0083 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -2.4875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3833 -2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -2.4833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8083 -2.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.8042 -1.2417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6333 -2.0667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -3.2792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6792 -3.0667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -3.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -4.4542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7917 -4.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5917 -4.6083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13 9 1 0 0 0 0 5 6 2 0 0 0 0 8 14 1 0 0 0 0 2 3 1 0 0 0 0 6 15 1 0 0 0 0 6 7 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 8 10 1 0 0 0 0 18 19 1 0 0 0 0 9 10 2 0 0 0 0 25 4 1 0 0 0 0 18 20 1 0 0 0 0 4 1 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 1 13 1 1 0 0 0 9 5 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 4 23 1 6 0 0 0 11 12 2 0 0 0 0 25 24 1 6 0 0 0 3 25 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 3 26 1 1 0 0 0 M END > 16 > >64 > 0.31 > 52 > 8 > >64 > 0.2 > 40 > 1.31 > 0.31 $$$$ 34 -ISIS- 06261213312D 24 26 0 0 1 0 0 0 0 0999 V2000 5.2372 -3.0944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9537 -2.6810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 -1.8505 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2354 -1.4414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5224 -2.6815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5265 -1.8550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -1.5971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2542 -2.2650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -3.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3750 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0875 -3.0875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2292 -0.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4768 -3.7152 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6894 -3.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -4.7950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9569 -4.3885 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4710 -5.0577 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8000 -2.6708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0833 -3.9125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7500 -4.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -5.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -2.9125 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2667 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -5.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10 11 1 0 0 0 0 1 2 2 0 0 0 0 4 12 1 0 0 0 0 5 1 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 13 1 0 0 0 0 16 17 1 0 0 0 0 22 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 11 18 1 0 0 0 0 8 22 1 0 0 0 0 11 19 1 0 0 0 0 3 4 2 0 0 0 0 16 20 1 6 0 0 0 2 9 1 0 0 0 0 17 21 1 6 0 0 0 4 6 1 0 0 0 0 13 22 1 1 0 0 0 9 10 1 0 0 0 0 15 23 1 1 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 M END > 32 > >64 > 0.63 > 51 > 23 > >64 > 0.63 > 37 > 0.57 > 0.35 $$$$ 35 -ISIS- 06261213312D 23 25 0 0 1 0 0 0 0 0999 V2000 1.3372 -1.0652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 -0.6519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0508 0.1787 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3354 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6224 -0.6523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6265 0.1742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 0.4321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 -0.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 -1.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -0.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -1.6860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2106 -1.9409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -2.7659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0569 -2.3593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4290 -3.0285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9000 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -2.5708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -3.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 -0.8833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.6333 -3.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -3.4708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 10 11 1 0 0 0 0 1 2 2 0 0 0 0 4 12 1 0 0 0 0 5 1 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 13 1 0 0 0 0 16 17 1 0 0 0 0 21 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 11 18 1 0 0 0 0 8 21 1 0 0 0 0 16 19 1 6 0 0 0 3 4 2 0 0 0 0 17 20 1 6 0 0 0 2 9 1 0 0 0 0 13 21 1 1 0 0 0 4 6 1 0 0 0 0 15 22 1 1 0 0 0 9 10 1 0 0 0 0 22 23 1 0 0 0 0 M END > 16 > >64 > 0.4 > 40 > 11 > >64 > 0.38 > 29 > 0.56 > 0.37 $$$$ 36 -ISIS- 06261213312D 26 28 0 0 1 0 0 0 0 0999 V2000 5.9372 -4.2860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -3.8727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 -3.0422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -2.6330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 -3.8732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -3.0467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -2.7887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -3.4567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -4.2833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -1.8042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -4.9069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3894 -5.1617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -5.9867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6569 -5.5801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1710 -6.2494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4500 -5.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -6.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -4.1042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9667 -6.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -6.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1833 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5917 -3.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4125 -3.5667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.8208 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2375 -3.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8208 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14 11 1 0 0 0 0 14 15 1 0 0 0 0 18 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 18 1 0 0 0 0 14 16 1 6 0 0 0 3 4 2 0 0 0 0 15 17 1 6 0 0 0 2 9 1 0 0 0 0 11 18 1 1 0 0 0 4 6 1 0 0 0 0 13 19 1 1 0 0 0 19 20 1 0 0 0 0 5 6 2 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 9 21 1 0 0 0 0 11 12 1 0 0 0 0 21 22 1 0 0 0 0 5 1 1 0 0 0 0 22 23 1 0 0 0 0 2 3 1 0 0 0 0 23 24 1 0 0 0 0 12 13 1 0 0 0 0 23 25 1 0 0 0 0 13 15 1 0 0 0 0 23 26 1 0 0 0 0 M END > 32 > >64 > 0.53 > 60 > 32 > >64 > 1.4 > 23 > 0.01 > 0.39 $$$$ 37 -ISIS- 06261213312D 24 27 0 0 1 0 0 0 0 0999 V2000 5.9372 -4.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -3.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 -3.0588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 -3.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -3.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -2.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -3.8833 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9292 -1.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -4.9235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3894 -5.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -6.0034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6569 -5.5968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1710 -6.2660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4500 -5.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -6.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -4.1208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9667 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -6.7083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8734 -4.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0826 -3.2941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2841 -3.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 19 5 1 0 0 0 0 6 7 1 0 0 0 0 15 17 1 6 0 0 0 7 8 2 0 0 0 0 16 18 1 6 0 0 0 8 19 1 0 0 0 0 12 19 1 1 0 0 0 3 4 2 0 0 0 0 14 20 1 1 0 0 0 2 9 1 0 0 0 0 20 21 1 0 0 0 0 10 22 1 0 0 0 0 4 6 1 0 0 0 0 9 10 1 0 0 0 0 5 6 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 10 1 0 0 0 0 M END > 32 > >64 > 0.68 > 47 > 16 > >64 > 0.23 > 70 > 0.72 > 0.36 $$$$ 38 -ISIS- 06261213312D 24 26 0 0 1 0 0 0 0 0999 V2000 5.9372 -4.3027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6537 -3.8894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 -3.0588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9354 -2.6497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2224 -3.8898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 -3.0633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4410 -2.8054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 -3.4734 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -4.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 -1.8208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -4.9235 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3894 -5.1784 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -6.0034 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6569 -5.5968 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1710 -6.2660 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4500 -5.8083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7542 -6.8458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -4.1208 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9667 -6.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -6.7083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0750 -3.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7875 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5000 -3.8833 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 10.2125 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 1 2 2 0 0 0 0 5 1 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 18 5 1 0 0 0 0 14 16 1 6 0 0 0 6 7 1 0 0 0 0 15 17 1 6 0 0 0 7 8 2 0 0 0 0 11 18 1 1 0 0 0 8 18 1 0 0 0 0 13 19 1 1 0 0 0 3 4 2 0 0 0 0 19 20 1 0 0 0 0 2 9 1 0 0 0 0 9 21 1 0 0 0 0 4 6 1 0 0 0 0 21 22 1 0 0 0 0 4 10 1 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 M END > 16 > >64 > 0.14 > 114 > 16 > >64 > 0.53 > 30 > 0.66 > 0.34 $$$$ 39 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 2.3375 -1.3125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5683 -1.6066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6057 -2.4293 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8529 -1.9603 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0539 -0.6735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7703 -0.2602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 0.5703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0521 0.9795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3391 -0.2607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3357 0.5636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5507 0.8152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0689 0.1464 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5561 -0.5185 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.0494 1.8045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -0.6716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 -0.2542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9529 -0.5793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4995 0.0372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 0.7476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2775 0.5700 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -2.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -2.6417 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9610 -2.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -2.5292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9833 -3.2250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 9 1 0 0 0 0 2 3 1 0 0 0 0 8 14 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 22 4 1 0 0 0 0 15 16 1 0 0 0 0 1 13 1 1 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 4 1 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 16 1 0 0 0 0 1 2 1 0 0 0 0 4 21 1 6 0 0 0 9 5 1 0 0 0 0 3 22 1 0 0 0 0 23 24 1 0 0 0 0 5 6 2 0 0 0 0 3 23 1 1 0 0 0 10 11 1 0 0 0 0 22 25 1 1 0 0 0 M END > 6 > >64 > 0.15 > 40 > 4 > >64 > 0.084 > 48 > 2.35 > 0.28 $$$$ 40 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 2.8539 -2.0735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5703 -1.6602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 -0.8297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8521 -0.4205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -1.6607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1403 -0.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 -0.5744 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8641 -1.2443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -1.9156 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.8503 0.4045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 -2.6998 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3133 -2.9569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 -3.7819 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0964 -4.0380 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5822 -3.3712 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3560 -4.2658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -3.3717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3503 -4.8230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -2.0716 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9993 -1.6579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7144 -2.0693 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.9275 -2.8680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7241 -2.6532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5093 -1.8567 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 -3.9291 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 3 4 2 0 0 0 0 13 16 1 1 0 0 0 6 7 1 0 0 0 0 15 17 1 6 0 0 0 7 8 2 0 0 0 0 14 18 1 6 0 0 0 8 9 1 0 0 0 0 2 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 1 0 0 0 0 4 6 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 11 9 1 1 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 21 1 0 0 0 0 11 12 1 0 0 0 0 16 25 1 0 0 0 0 M END > 23 > >64 > 0.62 > 37 > 32 > >64 > 0.67 > 48 > 0.3 > 0.37 $$$$ 41 -ISIS- 06261213312D 23 25 0 0 1 0 0 0 0 0999 V2000 2.1581 -0.1860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8745 0.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 1.0578 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 1.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 0.2268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 1.0533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6618 1.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 0.6433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5833 -0.1833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2958 0.2333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2917 1.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0083 -0.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 2.2958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 -0.8069 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3898 -1.0617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3937 -1.8867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8777 -1.4801 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3918 -2.1494 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8781 -2.8183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6083 -0.0042 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8125 -2.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -1.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 -2.5958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 10 12 1 0 0 0 0 2 3 1 0 0 0 0 4 13 1 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 20 5 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 17 14 1 0 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 20 1 0 0 0 0 4 6 1 0 0 0 0 18 19 1 6 0 0 0 2 9 1 0 0 0 0 5 6 2 0 0 0 0 14 20 1 1 0 0 0 9 10 1 0 0 0 0 16 21 1 1 0 0 0 1 2 2 0 0 0 0 17 22 1 6 0 0 0 10 11 1 0 0 0 0 21 23 1 0 0 0 0 M END > 32 > >64 > 0.55 > 58 > 16 > >64 > 1.2 > 13 > 0.58 > 0.37 $$$$ 42 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 2.1872 -1.3652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9037 -0.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -0.1213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1854 0.2878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4724 -0.9523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -0.1258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 0.1321 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -0.5359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6125 -1.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 1.1167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 -1.9860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3606 -2.2409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3645 -3.0659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9069 -2.6593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4210 -3.3285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9073 -3.9975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 -2.9147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 -3.5583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3250 -0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0375 -1.3583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2496 -2.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0451 -1.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8329 -1.1462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0333 -0.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6375 -1.1833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.7833 -3.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 25 5 1 0 0 0 0 6 7 1 0 0 0 0 15 16 1 6 0 0 0 14 17 1 6 0 0 0 7 8 2 0 0 0 0 26 18 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 3 4 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 2 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 20 1 0 0 0 0 5 6 2 0 0 0 0 20 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 1 0 0 0 1 2 2 0 0 0 0 13 26 1 1 0 0 0 M END > 16 > >64 > 0.7 > 23 > 8 > >64 > 0.22 > 36 > 0.63 > 0.35 $$$$ 43 -ISIS- 06261213312D 23 25 0 0 1 0 0 0 0 0999 V2000 4.4706 -3.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1870 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1841 -1.8713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4688 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9687 -2.9526 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7557 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7598 -1.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 -1.6179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4875 -2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7101 -3.7360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9227 -3.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 -4.8159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1902 -4.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7043 -5.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1906 -5.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9768 -4.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7000 -5.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6083 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3208 -3.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0333 -3.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 12 5 1 1 0 0 0 12 13 1 0 0 0 0 6 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 23 19 1 0 0 0 0 9 5 1 0 0 0 0 10 20 1 0 0 0 0 4 7 1 0 0 0 0 20 21 1 0 0 0 0 2 10 1 0 0 0 0 21 22 3 0 0 0 0 6 7 2 0 0 0 0 14 23 1 1 0 0 0 M END > 16 > >64 > 0.45 > 36 > 16 > >64 > 1.2 > 13 > 0.64 > 0.38 $$$$ 44 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 1.3122 -0.9319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 -0.5185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0258 0.3120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3104 0.7211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -0.7693 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5974 -0.5190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6015 0.3075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1840 0.5654 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -0.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3042 1.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 -1.5527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2356 -1.8075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2395 -2.6325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0319 -2.2260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4540 -2.8952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0323 -3.5641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -3.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -0.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.6968 -0.4933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 0.2150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 5 1 1 0 0 0 12 13 1 0 0 0 0 6 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 16 17 1 6 0 0 0 7 8 1 0 0 0 0 14 18 1 1 0 0 0 8 9 2 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 10 20 1 0 0 0 0 4 7 1 0 0 0 0 20 21 1 0 0 0 0 2 10 1 0 0 0 0 21 22 1 0 0 0 0 23 22 1 0 0 0 0 24 23 1 0 0 0 0 22 24 1 0 0 0 0 6 7 2 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 15 25 1 6 0 0 0 M END > 8 > >64 > 0.27 > 30 > 4 > >64 > 0.23 > 17 > 1.18 > 0.35 $$$$ 45 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 5.9331 -6.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6495 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6466 -5.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9313 -5.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4312 -6.6068 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2182 -6.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2223 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4368 -5.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3583 -6.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9250 -4.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -7.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3852 -7.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -8.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6527 -8.0635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1668 -8.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6531 -9.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 -8.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0708 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7833 -6.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -8.9625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8684 -7.5813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6735 -7.7535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0860 -7.0409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5358 -6.4285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 6 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 10 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 1 0 0 0 0 4 7 1 0 0 0 0 22 21 1 0 0 0 0 2 10 1 0 0 0 0 14 22 1 1 0 0 0 20 23 2 0 0 0 0 6 7 2 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 12 5 1 1 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 20 1 0 0 0 0 M END > 16 > >64 > 0.12 > 133 > 8 > >64 > 0.12 > 67 > 0.88 > 0.36 $$$$ 46 -ISIS- 06261213312D 29 31 0 0 1 0 0 0 0 0999 V2000 4.9747 -3.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6912 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6883 -1.8713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4729 -2.9526 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2599 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -1.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 -1.6179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4000 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2143 -3.7360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4269 -3.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 -4.8159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6944 -4.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2085 -5.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6948 -5.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4810 -4.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1125 -2.6958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.2042 -5.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1083 -1.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -2.9083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6208 -2.4917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.8333 -1.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3333 -2.0750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3333 -2.9042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6917 -3.7042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -3.4917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 10 19 1 0 0 0 0 9 5 1 0 0 0 0 4 7 1 0 0 0 0 21 20 1 0 0 0 0 2 10 1 0 0 0 0 14 21 1 1 0 0 0 6 7 2 0 0 0 0 19 22 1 0 0 0 0 4 11 1 0 0 0 0 19 23 1 0 0 0 0 1 2 2 0 0 0 0 23 24 1 0 0 0 0 12 5 1 1 0 0 0 24 25 1 0 0 0 0 12 13 1 0 0 0 0 24 26 1 0 0 0 0 6 1 1 0 0 0 0 24 27 1 0 0 0 0 2 3 1 0 0 0 0 23 28 1 0 0 0 0 13 14 1 0 0 0 0 23 29 1 0 0 0 0 M END > 32 > >64 > 0.73 > 44 > 8 > >64 > 0.3 > 27 > 1.86 > 0.28 $$$$ 47 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 5.0622 -3.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7787 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7758 -1.8713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 -2.9526 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3474 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 -1.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5660 -1.6179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4875 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0542 -0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3018 -3.7360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5144 -3.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5105 -4.8159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7819 -4.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2960 -5.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7823 -5.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5685 -4.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2000 -2.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -5.3083 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9125 -3.1042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1275 -3.8967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9201 -3.6816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7050 -2.8891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9083 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6208 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 10 19 1 0 0 0 0 9 5 1 0 0 0 0 21 20 1 0 0 0 0 4 7 1 0 0 0 0 14 21 1 1 0 0 0 2 10 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 6 7 2 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 22 1 0 0 0 0 12 5 1 1 0 0 0 22 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 M END > 16 > >64 > 0.27 > 59 > 8 > >64 > 0.27 > 30 > 1.12 > 0.34 $$$$ 48 -ISIS- 06261213312D 26 28 0 0 1 0 0 0 0 0999 V2000 5.4206 -2.3360 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -1.9227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 -1.0922 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4188 -0.6830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -2.1734 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7057 -1.9232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 -1.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -0.8387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -1.5067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 0.1458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 -2.9569 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8727 -3.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -4.0367 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1402 -3.6301 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6543 -4.2994 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1406 -4.9683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 -3.8855 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 -1.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.2708 -2.3292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.6500 -4.5292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -4.7458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8542 -1.7417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 -3.1250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 -2.5417 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 6 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 10 19 1 0 0 0 0 9 5 1 0 0 0 0 19 20 1 0 0 0 0 4 7 1 0 0 0 0 22 21 1 0 0 0 0 2 10 1 0 0 0 0 14 22 1 1 0 0 0 6 7 2 0 0 0 0 20 23 1 0 0 0 0 4 11 1 0 0 0 0 20 24 1 0 0 0 0 1 2 2 0 0 0 0 20 25 1 0 0 0 0 12 5 1 1 0 0 0 19 26 1 0 0 0 0 M END > 16 > >64 > 0.44 > 36 > 8 > >64 > 0.3 > 27 > 1.05 > 0.32 $$$$ 49 -ISIS- 06261213312D 26 28 0 0 1 0 0 0 0 0999 V2000 3.7372 -2.4610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4537 -2.0477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4508 -1.2172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7354 -0.8080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 -2.2984 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.0224 -2.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0265 -1.2217 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2410 -0.9637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1625 -2.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 0.0208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9768 -3.0819 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1894 -3.3367 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1855 -4.1617 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4569 -3.7551 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9710 -4.4244 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4573 -5.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2435 -4.0105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0333 -4.6542 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7667 -4.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5875 -2.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3000 -2.0375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0125 -2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0125 -1.6208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2958 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 6 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 10 19 1 0 0 0 0 9 5 1 0 0 0 0 21 20 1 0 0 0 0 4 7 1 0 0 0 0 14 21 1 1 0 0 0 2 10 1 0 0 0 0 19 22 1 0 0 0 0 6 7 2 0 0 0 0 22 23 1 0 0 0 0 4 11 1 0 0 0 0 23 24 1 0 0 0 0 1 2 2 0 0 0 0 23 25 1 0 0 0 0 12 5 1 1 0 0 0 23 26 1 0 0 0 0 M END > 4 > >64 > 0.14 > 29 > 2 > >64 > 0.093 > 22 > 2.12 > 0.33 $$$$ 50 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 2.2122 -1.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9287 -1.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -0.6547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 -0.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4974 -1.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4986 -0.6613 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -0.4054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -1.0716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7130 -1.7392 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2066 0.5795 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -1.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -1.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -1.8943 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2847 -2.6886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0812 -2.4738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -1.6772 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2833 -1.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4569 -2.5234 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3242 -2.7789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3254 -3.6039 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4589 -3.8600 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9446 -3.1932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9936 -4.0879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 -3.1934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -4.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7468 -3.7512 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 13 1 0 0 0 0 6 7 1 0 0 0 0 13 17 1 0 0 0 0 7 8 2 0 0 0 0 18 9 1 1 0 0 0 18 19 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 5 6 2 0 0 0 0 20 23 1 1 0 0 0 2 11 1 0 0 0 0 22 24 1 6 0 0 0 1 2 2 0 0 0 0 21 25 1 6 0 0 0 11 12 1 0 0 0 0 23 26 1 0 0 0 0 M END > 16 > >64 > 0.54 > 30 > 8 > >64 > 0.28 > 29 > 0.5 > 0.35 $$$$ 51 -ISIS- 06261213312D 26 28 0 0 1 0 0 0 0 0999 V2000 5.8831 -6.7652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5995 -6.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5966 -5.5213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8812 -5.1122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1682 -6.3523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1723 -5.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3868 -5.2679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -5.9359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3083 -6.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8750 -4.2833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 -7.3860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3352 -7.6409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 -8.4659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6027 -8.0593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1168 -8.7285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3958 -8.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -9.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3333 -6.5833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.9125 -9.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -9.1708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 -6.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7333 -6.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4458 -6.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.1583 -5.9333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1583 -6.7625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4417 -5.5250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 18 5 1 0 0 0 0 14 16 1 6 0 0 0 6 7 1 0 0 0 0 15 17 1 6 0 0 0 7 8 2 0 0 0 0 11 18 1 1 0 0 0 8 18 1 0 0 0 0 13 19 1 1 0 0 0 3 4 2 0 0 0 0 19 20 1 0 0 0 0 2 9 1 0 0 0 0 9 21 1 0 0 0 0 4 6 1 0 0 0 0 21 22 1 0 0 0 0 4 10 1 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 23 25 1 0 0 0 0 1 2 2 0 0 0 0 23 26 1 0 0 0 0 M END > 16 > >64 > 0.31 > 52 > 6 > >64 > 0.23 > 26 > 0.93 > 0.32 $$$$ 52 -ISIS- 06261213312D 28 31 0 0 1 0 0 0 0 0999 V2000 6.2289 -6.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9453 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9425 -5.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2271 -5.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 -6.6068 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5141 -6.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 -5.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2459 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -6.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -4.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4684 -7.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6810 -7.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 -8.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9486 -8.0635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4627 -8.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9490 -9.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -8.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -8.9625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 -9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -6.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.0836 -6.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7940 -6.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7937 -5.5220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0767 -5.1111 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3601 -5.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3583 -4.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7875 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 20 19 1 0 0 0 0 9 5 1 0 0 0 0 14 20 1 1 0 0 0 4 7 1 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 2 10 1 0 0 0 0 6 7 2 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 12 5 1 1 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 25 27 1 0 0 0 0 6 1 1 0 0 0 0 25 28 1 0 0 0 0 M END > 16 > >64 > 0.36 > 44 > 1 > >64 > 0.075 > 13 > 2.85 > 0.31 $$$$ 53 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 3.4956 -3.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2120 -3.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2091 -2.6547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4938 -2.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 -3.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7774 -2.6614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 -2.4098 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5105 -3.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 -3.7435 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4911 -1.4205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9271 -3.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6409 -3.4829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3561 -3.8943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3527 -4.7178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0670 -5.1291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7818 -4.7154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7778 -3.8861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0630 -3.4785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7461 -4.5291 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9642 -4.7915 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -5.6165 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7532 -5.8683 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2353 -5.1988 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0603 -5.1960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 -6.6518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 -6.1041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4530 -5.7716 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 8 9 1 0 0 0 0 19 9 1 1 0 0 0 19 20 1 0 0 0 0 9 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 2 11 1 0 0 0 0 23 24 1 6 0 0 0 1 2 2 0 0 0 0 22 25 1 6 0 0 0 11 12 1 0 0 0 0 21 26 1 1 0 0 0 5 1 1 0 0 0 0 26 27 1 0 0 0 0 M END > 16 > >64 > 0.21 > 76 > 8 > >64 > 0.14 > 57 > 1.62 > 0.33 $$$$ 54 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 4.9539 -2.7319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 -2.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6675 -1.4880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9521 -1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 -2.3190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2357 -1.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4507 -1.2431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9689 -1.9120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 -2.5768 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.9494 -0.2539 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 -2.7299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0993 -2.3163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8144 -2.7277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8110 -3.5511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5253 -3.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2401 -3.5487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2361 -2.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5213 -2.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2044 -3.3625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4225 -3.6248 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4259 -4.4498 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2116 -4.7016 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6937 -4.0321 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5186 -4.0293 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4698 -5.4851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7604 -4.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -4.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 2 3 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 8 9 1 0 0 0 0 19 9 1 1 0 0 0 19 20 1 0 0 0 0 9 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 2 11 1 0 0 0 0 23 24 1 6 0 0 0 1 2 2 0 0 0 0 22 25 1 6 0 0 0 11 12 1 0 0 0 0 21 26 1 1 0 0 0 5 1 1 0 0 0 0 26 27 1 0 0 0 0 M END > 32 > >64 > 0.18 > 178 > 32 > >64 > 0.38 > 84 > 0.96 > 0.39 $$$$ 55 -ISIS- 06261213312D 28 31 0 0 1 0 0 0 0 0999 V2000 2.0872 -1.0569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8037 -0.6435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8008 0.1870 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0854 0.5961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 -0.6440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 0.1803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5900 0.4363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -0.2299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5880 -0.8975 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3319 -1.6817 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4506 -1.9329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4518 -2.7579 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3325 -3.0140 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8182 -2.3472 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0816 1.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -1.0549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2326 -0.6413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9477 -1.0527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9443 -1.8761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 -2.2874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3734 -1.8737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 -1.0444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6546 -0.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6491 0.1881 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1200 -3.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6432 -2.3466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 -3.7990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8732 -2.9052 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 4 15 1 0 0 0 0 3 4 2 0 0 0 0 2 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 9 5 1 0 0 0 0 19 20 1 0 0 0 0 4 6 1 0 0 0 0 20 21 2 0 0 0 0 10 9 1 1 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 1 2 2 0 0 0 0 12 25 1 1 0 0 0 5 1 1 0 0 0 0 14 26 1 6 0 0 0 2 3 1 0 0 0 0 13 27 1 6 0 0 0 11 12 1 0 0 0 0 25 28 1 0 0 0 0 M END > 11 > >64 > 0.12 > 92 > 8 > >64 > 0.1 > 80 > 1.88 > 0.31 $$$$ 56 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 0.9039 -1.6194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6203 -1.2060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6175 -0.3755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9021 0.0336 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1891 -1.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 -0.3776 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5977 -0.1202 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0859 -0.7901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 -1.4614 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.8558 -2.2456 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6410 -2.5041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6422 -3.3291 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8579 -3.5852 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3721 -2.9184 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3355 -1.6174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0493 -1.2038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7644 -1.6152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -2.4336 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 -2.6038 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0687 -1.8887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5156 -1.2765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9003 0.8586 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4529 -2.9211 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -4.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3104 -3.8130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 -3.4764 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 4 6 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 17 2 0 0 0 0 10 9 1 1 0 0 0 4 22 1 0 0 0 0 10 11 1 0 0 0 0 14 23 1 6 0 0 0 5 6 2 0 0 0 0 13 24 1 6 0 0 0 1 2 2 0 0 0 0 12 25 1 1 0 0 0 5 1 1 0 0 0 0 25 26 1 0 0 0 0 M END > 8 > >64 > 0.11 > 73 > 8 > >64 > 0.12 > 67 > 1.22 > 0.32 $$$$ 57 -ISIS- 06261213312D 29 32 0 0 1 0 0 0 0 0999 V2000 5.2747 -3.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9883 -1.8713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2729 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -2.9526 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5599 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -1.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7785 -1.6179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2667 -0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 -3.7360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7269 -3.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7230 -4.8159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9944 -4.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5085 -5.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9948 -5.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 -4.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -5.7375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3042 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4125 -2.6958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1294 -3.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8398 -2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8395 -1.8679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1226 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4059 -1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5500 -1.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7625 -0.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3458 -1.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 20 19 1 0 0 0 0 9 5 1 0 0 0 0 14 20 1 1 0 0 0 4 7 1 0 0 0 0 10 21 1 0 0 0 0 21 22 1 0 0 0 0 2 10 1 0 0 0 0 6 7 2 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 12 5 1 1 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 24 27 1 0 0 0 0 6 1 1 0 0 0 0 27 28 1 0 0 0 0 2 3 1 0 0 0 0 27 29 1 0 0 0 0 M END > 8 > >32 > 0.38 > 21 > 1 > >32 > 0.14 > 7 > 3.27 > 0.3 $$$$ 58 -ISIS- 06261213312D 28 31 0 0 1 0 0 0 0 0999 V2000 0.8414 -3.3985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -2.9852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5550 -2.1547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8396 -1.7455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1266 -2.9857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 -2.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6662 -1.9038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 -2.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -3.2449 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.8389 -0.9205 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -4.0306 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6998 -4.2916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6964 -5.1166 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9107 -5.3684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4286 -4.6989 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2730 -3.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9868 -2.9829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 -3.3943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6985 -4.2178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4128 -4.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1276 -4.2154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -3.3861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4088 -2.9785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -2.1536 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3618 -5.6043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -4.6979 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -6.1519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1169 -5.2718 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 3 4 2 0 0 0 0 2 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 9 5 1 0 0 0 0 19 20 1 0 0 0 0 4 6 1 0 0 0 0 20 21 2 0 0 0 0 4 10 1 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 11 9 1 1 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 13 25 1 1 0 0 0 1 2 2 0 0 0 0 15 26 1 6 0 0 0 5 1 1 0 0 0 0 14 27 1 6 0 0 0 2 3 1 0 0 0 0 25 28 1 0 0 0 0 M END > 11 > >64 > 0.22 > 50 > 6 > >64 > 0.19 > 32 > 2.42 > 0.3 $$$$ 59 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 3.8081 -4.7402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5245 -4.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5216 -3.4963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8063 -3.0872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -4.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -3.5030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -3.2514 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8230 -3.9203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 -4.5852 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2396 -4.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9534 -4.3246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6686 -4.7360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7588 -5.5539 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5660 -5.7242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9774 -5.0090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4243 -4.3969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7977 -4.9214 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.8036 -2.2622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0586 -5.3708 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2767 -5.6332 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2800 -6.4582 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0657 -6.7099 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5478 -6.0405 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6146 -6.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3728 -6.0376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3239 -7.4935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1405 -6.6133 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 16 12 2 0 0 0 0 6 7 1 0 0 0 0 15 17 1 0 0 0 0 7 8 2 0 0 0 0 4 18 1 0 0 0 0 8 9 1 0 0 0 0 19 9 1 1 0 0 0 19 20 1 0 0 0 0 9 5 1 0 0 0 0 4 6 1 0 0 0 0 2 10 1 0 0 0 0 5 6 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 10 11 1 0 0 0 0 21 24 1 1 0 0 0 1 2 2 0 0 0 0 23 25 1 6 0 0 0 11 12 1 0 0 0 0 22 26 1 6 0 0 0 12 13 1 0 0 0 0 24 27 1 0 0 0 0 M END > 8 > >64 > 0.17 > 47 > 4 > >64 > 0.076 > 53 > 1.86 > 0.27 $$$$ 60 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 1.5289 -3.0235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 -2.6102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2425 -1.7797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -1.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8141 -2.6107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 -1.7817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 -1.5244 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4609 -2.1943 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 -2.8656 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5253 -0.5455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -3.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2308 -3.6498 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0160 -3.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -4.7333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2329 -4.9894 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2529 -4.3226 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6743 -2.6079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3894 -3.0193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4796 -3.8372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 -4.0075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 -3.2923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 -2.6802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6854 -5.2172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0209 -5.7744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0779 -4.3253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 -4.8805 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 12 1 0 0 0 0 6 7 1 0 0 0 0 11 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 18 1 0 0 0 0 5 6 2 0 0 0 0 14 23 1 1 0 0 0 2 11 1 0 0 0 0 15 24 1 6 0 0 0 1 2 2 0 0 0 0 16 25 1 6 0 0 0 12 9 1 1 0 0 0 23 26 1 0 0 0 0 M END > 16 > >64 > 0.21 > 76 > 8 > >64 > 0.16 > 50 > 1.29 > 0.32 $$$$ 61 -ISIS- 06261213312D 28 31 0 0 1 0 0 0 0 0999 V2000 0.9622 -2.9569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6787 -2.5435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 -1.7130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9604 -1.3039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2474 -2.5440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -1.7151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -1.4577 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0276 -2.1276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -2.7989 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.9586 -0.4789 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 -3.5831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5827 -3.8416 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5839 -4.6666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7996 -4.9227 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3138 -4.2559 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3938 -2.9549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 -2.5413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 -2.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -3.7761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5336 -4.1874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 -3.7737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2445 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5296 -2.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9641 -4.1841 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5112 -4.2586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 -5.7077 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2521 -5.1505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0052 -4.8139 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 11 1 0 0 0 0 3 4 2 0 0 0 0 2 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 9 5 1 0 0 0 0 19 20 1 0 0 0 0 4 6 1 0 0 0 0 20 21 2 0 0 0 0 4 10 1 0 0 0 0 21 22 1 0 0 0 0 5 6 2 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 11 9 1 1 0 0 0 21 24 1 0 0 0 0 11 12 1 0 0 0 0 15 25 1 6 0 0 0 1 2 2 0 0 0 0 14 26 1 6 0 0 0 5 1 1 0 0 0 0 13 27 1 1 0 0 0 2 3 1 0 0 0 0 27 28 1 0 0 0 0 M END > 16 > >64 > 1.6 > 10 > 12 > >64 > 0.14 > 86 > 2.23 > 0.3 $$$$ 62 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 5.4206 -6.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1370 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1341 -5.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4187 -5.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -6.6068 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7057 -6.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7098 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9243 -5.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8458 -6.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -4.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6601 -7.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8727 -7.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -8.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1402 -8.0635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6543 -8.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1406 -9.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 -8.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4500 -9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5583 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2708 -6.7625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6816 -7.4760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0941 -6.7635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4833 -5.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.8958 -5.3750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6958 -5.1625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.2792 -5.7458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 14 19 1 1 0 0 0 9 5 1 0 0 0 0 10 20 1 0 0 0 0 4 7 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 21 23 1 0 0 0 0 2 10 1 0 0 0 0 6 7 2 0 0 0 0 4 11 1 0 0 0 0 21 24 1 0 0 0 0 1 2 2 0 0 0 0 24 25 1 0 0 0 0 12 5 1 1 0 0 0 24 26 1 0 0 0 0 12 13 1 0 0 0 0 24 27 1 0 0 0 0 M END > 32 > >64 > 0.11 > 291 > 10 > >64 > 0.16 > 63 > 1.52 > 0.31 $$$$ 63 -ISIS- 06261213312D 29 32 0 0 1 0 0 0 0 0999 V2000 4.4164 -3.1152 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1328 -2.7019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1300 -1.8713 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4146 -1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 -2.9526 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.7016 -2.7023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 -1.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9202 -1.6179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -2.2859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -3.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4083 -0.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6559 -3.7360 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8685 -3.9909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -4.8159 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1361 -4.4093 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6502 -5.0785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1365 -5.7475 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9226 -4.6647 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4458 -5.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 -2.6958 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2711 -3.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9815 -2.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9812 -1.8679 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2642 -1.4569 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5476 -1.8718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6917 -1.4500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6875 -0.6250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -1.0333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4042 -1.8625 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 14 19 1 1 0 0 0 9 5 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 4 7 1 0 0 0 0 2 10 1 0 0 0 0 6 7 2 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 12 5 1 1 0 0 0 23 26 1 0 0 0 0 12 13 1 0 0 0 0 26 27 1 0 0 0 0 6 1 1 0 0 0 0 26 28 1 0 0 0 0 2 3 1 0 0 0 0 26 29 1 0 0 0 0 M END > 7 > >64 > 0.39 > 18 > 2 > >64 > 0.16 > 13 > 2.18 > 0.29 $$$$ 64 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 5.4463 -1.3859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 -2.5923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 -1.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3630 -0.8350 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7545 -1.3884 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3452 -1.9488 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6414 -1.7600 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0209 -2.1579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 -0.0744 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.4014 0.1459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4026 0.8315 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8086 1.1735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 -0.2003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2158 0.1423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 0.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5557 1.0438 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1552 0.4828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 1.8611 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9994 -0.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5915 0.1500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.1091 -0.1495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6183 0.7481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0991 1.0447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5812 0.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -1.8417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 -1.2167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.3042 -0.5917 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 7 3 1 0 0 0 0 20 21 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 20 1 0 0 0 0 21 22 1 0 0 0 0 19 20 1 0 0 0 0 7 6 1 0 0 0 0 3 4 1 0 0 0 0 6 5 1 0 0 0 0 4 5 1 0 0 0 0 7 8 1 1 0 0 0 5 1 1 6 0 0 0 6 2 1 6 0 0 0 13 10 1 0 0 0 0 14 15 1 0 0 0 0 10 11 2 0 0 0 0 9 14 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 9 1 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 12 15 2 0 0 0 0 10 19 1 0 0 0 0 8 25 1 0 0 0 0 14 13 2 0 0 0 0 25 26 2 0 0 0 0 4 9 1 1 0 0 0 26 27 2 0 0 0 0 M CHG 2 26 1 27 -1 M END > 6 > >64 > 0.88 > 7 > 4 > >64 > 0.22 > 18 > 2.26 > 0.49 $$$$ 65 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 3.2747 -2.0277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9912 -1.6144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9883 -0.7838 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 -0.3747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5599 -1.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5611 -0.7905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -0.5346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2919 -1.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -1.8683 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.5233 -2.6543 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7383 -2.9081 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -3.7331 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2691 0.4503 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -2.0257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0689 -4.2170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6843 -3.8803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0071 -3.3224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5232 -3.9898 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0083 -4.6563 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7913 -3.5765 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4167 -1.6083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1343 -2.0154 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.2298 -2.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0380 -2.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4451 -2.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 -1.6727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17 10 1 0 0 0 0 10 9 1 1 0 0 0 5 1 1 0 0 0 0 4 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 12 15 1 1 0 0 0 3 4 2 0 0 0 0 15 16 1 0 0 0 0 17 18 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 18 19 1 6 0 0 0 17 20 1 6 0 0 0 10 11 1 0 0 0 0 14 21 1 0 0 0 0 4 6 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 5 6 2 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 12 18 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 22 1 0 0 0 0 M END > 6 > >64 > 0.14 > 43 > 4 > >64 > 0.14 > 29 > 1.26 > 0.4 $$$$ 66 -ISIS- 06261213312D 28 31 0 0 1 0 0 0 0 0999 V2000 6.5407 -1.6514 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.3240 -2.4472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1199 -2.6639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3365 -1.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -1.6569 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 -1.2435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 -0.4130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6813 -0.0039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -1.2440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -0.4197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 -0.1637 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7003 -0.8299 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1839 -1.4975 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.9316 -2.2834 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1466 -2.5372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1454 -3.3622 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9297 -3.6184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4155 -2.9516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6775 0.8211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1146 -1.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2405 -2.9528 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1835 -4.4033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4772 -3.8462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8284 -1.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9458 -0.9333 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.7708 -0.9252 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 -0.2230 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1583 -0.1333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 3 4 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 14 1 0 0 0 0 14 13 1 1 0 0 0 9 10 2 0 0 0 0 8 19 1 0 0 0 0 4 1 1 0 0 0 0 6 20 1 0 0 0 0 18 21 1 6 0 0 0 9 5 1 0 0 0 0 17 22 1 6 0 0 0 1 2 1 0 0 0 0 16 23 1 1 0 0 0 5 6 2 0 0 0 0 20 24 1 0 0 0 0 24 1 1 0 0 0 0 10 11 1 0 0 0 0 1 25 1 0 0 0 0 11 12 2 0 0 0 0 25 26 1 0 0 0 0 12 13 1 0 0 0 0 25 27 1 0 0 0 0 13 9 1 0 0 0 0 25 28 1 0 0 0 0 M END > 4 > >64 > 0.24 > 17 > 4 > >64 > 0.18 > 22 > 1.93 > 0.3 $$$$ 67 -ISIS- 06261213312D 29 32 0 0 1 0 0 0 0 0999 V2000 1.4331 -3.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 -3.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1466 -2.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4313 -2.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 -3.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -2.4663 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 -3.1389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 -3.8074 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4306 -1.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 -3.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 -3.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2936 -3.9568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 -4.7803 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0045 -5.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -4.7779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7153 -3.9486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0005 -3.5410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9949 -2.7161 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4349 -5.1883 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3208 -4.5931 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1081 -4.8541 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1047 -5.6791 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3190 -5.9309 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1631 -5.2614 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7702 -6.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5252 -5.8343 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -5.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0608 -6.7144 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 3 4 2 0 0 0 0 15 16 2 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 2 0 0 0 0 18 13 1 0 0 0 0 8 9 1 0 0 0 0 18 19 1 0 0 0 0 9 5 1 0 0 0 0 16 20 1 0 0 0 0 4 6 1 0 0 0 0 21 9 1 1 0 0 0 21 22 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 2 11 1 0 0 0 0 1 2 2 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 11 12 1 0 0 0 0 23 26 1 1 0 0 0 5 1 1 0 0 0 0 26 27 1 0 0 0 0 12 13 1 0 0 0 0 25 28 1 6 0 0 0 2 3 1 0 0 0 0 24 29 1 6 0 0 0 M END > 16 > >64 > 1.1 > 15 > 6 > >64 > 0.19 > 32 > 2.97 > 0.27 $$$$ 68 -ISIS- 06261213312D 28 31 0 0 1 0 0 0 0 0999 V2000 3.7709 -6.9458 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0024 -7.2411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0412 -8.0636 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2873 -7.5926 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4873 -6.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2037 -5.8977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2008 -5.0671 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4855 -4.6580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 -5.8981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 -5.0738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 -4.8179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -5.4841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 -6.1516 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4792 -3.8291 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9125 -6.3083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1084 -7.5916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -8.9916 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8334 -8.2750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4500 -8.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -8.4262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.6275 -5.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3414 -6.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3377 -7.1344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0507 -7.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7668 -7.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7653 -6.3071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0517 -5.8974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4812 -7.5489 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9 10 2 0 0 0 0 18 4 1 0 0 0 0 4 1 1 0 0 0 0 1 13 1 1 0 0 0 9 5 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 4 16 1 6 0 0 0 11 12 2 0 0 0 0 18 17 1 6 0 0 0 3 18 1 0 0 0 0 12 13 1 0 0 0 0 3 19 1 1 0 0 0 19 20 1 0 0 0 0 13 9 1 0 0 0 0 15 21 1 0 0 0 0 5 6 2 0 0 0 0 21 22 1 0 0 0 0 8 14 1 0 0 0 0 22 23 2 0 0 0 0 2 3 1 0 0 0 0 23 24 1 0 0 0 0 6 15 1 0 0 0 0 24 25 2 0 0 0 0 6 7 1 0 0 0 0 25 26 1 0 0 0 0 7 8 2 0 0 0 0 26 27 2 0 0 0 0 27 22 1 0 0 0 0 8 10 1 0 0 0 0 25 28 1 0 0 0 0 M END > 16 > >64 > 1.2 > 13 > 12 > >64 > 0.17 > 71 > 1.73 > 0.31 $$$$ 69 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 6.7167 -1.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4250 -1.3417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1288 -1.8557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8664 -0.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2956 -0.3113 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 -0.8052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8992 -1.0599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3789 -1.3527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8912 -1.0602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8883 -0.4630 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3771 -0.1705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3788 0.4211 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 -1.8000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6371 -2.0057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 -2.5967 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2349 -2.7547 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5569 -2.2666 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3375 -1.2292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.2375 -3.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1250 -2.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -3.1750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4021 -1.3507 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9331 -1.0490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4450 -1.3421 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3 2 1 0 0 0 0 11 12 1 0 0 0 0 5 6 2 0 0 0 0 13 14 1 0 0 0 0 6 18 1 0 0 0 0 18 7 1 0 0 0 0 7 4 2 0 0 0 0 4 5 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 13 1 0 0 0 0 7 8 1 0 0 0 0 13 18 1 1 0 0 0 1 3 1 0 0 0 0 15 19 1 1 0 0 0 8 9 2 0 0 0 0 17 20 1 6 0 0 0 16 21 1 6 0 0 0 9 10 1 0 0 0 0 9 22 1 0 0 0 0 2 1 1 0 0 0 0 22 23 1 0 0 0 0 23 2 1 0 0 0 0 10 11 2 0 0 0 0 2 24 1 0 0 0 0 11 4 1 0 0 0 0 24 25 1 0 0 0 0 M END > 4 > >64 > 0.11 > 36 > 8 > >64 > 0.11 > 73 > 0.97 > 0.35 $$$$ 70 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 3.9247 -1.4652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6412 -1.0519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 -0.2213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9229 0.1878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2099 -1.0523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 -0.2280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 0.0279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9419 -0.6383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 -1.3058 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.1733 -2.0918 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3883 -2.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 -3.1706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9191 1.0128 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3563 -1.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 -3.6545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 -2.7599 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1732 -3.4273 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6583 -4.0938 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4413 -3.0140 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0701 -1.0496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 -1.4610 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8754 -2.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6827 -2.4492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0941 -1.7340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5410 -1.1219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 17 1 0 0 0 0 16 10 1 0 0 0 0 10 9 1 1 0 0 0 5 1 1 0 0 0 0 4 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 12 15 1 1 0 0 0 16 17 1 0 0 0 0 3 4 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 17 18 1 6 0 0 0 16 19 1 6 0 0 0 9 5 1 0 0 0 0 14 20 1 0 0 0 0 10 11 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 M END > 4 > >64 > 0.09 > 44 > 2 > >64 > 0.06 > 33 > 2.08 > 0.35 $$$$ 71 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 1.4706 -1.3779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 -1.2196 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -1.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5033 -1.9682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 -2.2610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4995 -1.9685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4966 -1.3755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -1.0789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9830 -0.4914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7958 -2.7083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2455 -2.9182 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2690 -3.5092 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8391 -3.6672 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1652 -3.1750 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9458 -2.1333 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.1583 -3.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -3.3250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -4.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 -2.2591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5208 -1.9625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0332 -2.2545 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5373 -1.9615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 -1.3705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0229 -1.0785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5126 -1.3774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 -1.0728 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 2 3 2 0 0 0 0 10 15 1 1 0 0 0 6 7 1 0 0 0 0 12 16 1 1 0 0 0 3 15 1 0 0 0 0 14 17 1 6 0 0 0 7 8 2 0 0 0 0 13 18 1 6 0 0 0 8 1 1 0 0 0 0 6 19 1 0 0 0 0 15 4 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 8 9 1 0 0 0 0 4 1 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 2 1 0 0 0 0 23 26 1 0 0 0 0 M END > 8 > >64 > 0.23 > 35 > 2 > >64 > 0.14 > 14 > 2.21 > 0.32 $$$$ 72 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 5.4706 -6.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1870 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1841 -5.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4688 -5.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9687 -6.6068 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.7557 -6.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7598 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9743 -5.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8958 -6.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -4.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 -7.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9227 -7.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 -8.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1902 -8.0635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7043 -8.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1906 -9.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 -8.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 -6.3500 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3253 -6.7609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0357 -6.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0353 -5.5220 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.3184 -5.1111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6018 -5.5259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0292 -4.6958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7458 -5.9333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 3 4 2 0 0 0 0 5 6 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 9 2 0 0 0 0 14 19 1 1 0 0 0 9 5 1 0 0 0 0 10 20 1 0 0 0 0 20 21 1 0 0 0 0 4 7 1 0 0 0 0 2 10 1 0 0 0 0 6 7 2 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 12 5 1 1 0 0 0 23 26 1 0 0 0 0 12 13 1 0 0 0 0 23 27 1 0 0 0 0 M END > 12 > >64 > 0.25 > 48 > 4 > >64 > 0.23 > 17 > 1.33 > 0.32 $$$$ 73 -ISIS- 06261213312D 35 39 0 0 1 0 0 0 0 0999 V2000 2.3956 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -0.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 -0.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9081 -1.2277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4216 -0.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9080 0.5420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7208 -1.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1705 -1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -2.4759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7641 -2.6339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0902 -2.1416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8708 -1.1000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7667 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6583 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1792 -3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9355 -1.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4458 -0.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9582 -1.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4623 -0.9282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.4603 -0.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9479 -0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 -0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9682 -1.2181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9701 -1.8012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 -2.0911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4752 -2.6724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9805 -2.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4852 -2.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4815 -2.0830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9758 -1.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9921 -2.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9947 -3.5424 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3 15 1 0 0 0 0 14 17 1 6 0 0 0 7 8 2 0 0 0 0 13 18 1 6 0 0 0 8 1 1 0 0 0 0 6 19 1 0 0 0 0 15 4 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 8 9 1 0 0 0 0 4 1 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 2 1 0 0 0 0 22 26 1 0 0 0 0 5 6 2 0 0 0 0 26 27 1 0 0 0 0 11 12 1 0 0 0 0 27 28 1 0 0 0 0 12 13 1 0 0 0 0 28 29 2 0 0 0 0 13 14 1 0 0 0 0 29 30 1 0 0 0 0 14 10 1 0 0 0 0 30 31 2 0 0 0 0 2 3 2 0 0 0 0 31 32 1 0 0 0 0 10 15 1 1 0 0 0 32 33 2 0 0 0 0 33 28 1 0 0 0 0 6 7 1 0 0 0 0 31 34 1 0 0 0 0 12 16 1 1 0 0 0 34 35 1 0 0 0 0 M END > 16 > >64 > 3.8 > 4 > 16 > >64 > 0.39 > 41 > 2.52 > 0.29 $$$$ 74 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 3.5956 -1.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 -0.8644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3091 -0.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5938 0.3753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -0.8648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -0.0405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 0.2154 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6128 -0.4508 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -1.1183 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.8441 -1.9043 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0591 -2.1581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 -2.9831 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5900 1.2003 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 -1.2757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3897 -3.4670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3280 -2.5724 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8440 -3.2398 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3292 -3.9063 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1122 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7409 -0.8621 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4915 -1.1953 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0425 -0.5814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6289 0.1325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 -0.0404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6640 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 12 17 1 0 0 0 0 16 10 1 0 0 0 0 10 9 1 1 0 0 0 4 13 1 0 0 0 0 1 2 2 0 0 0 0 2 14 1 0 0 0 0 12 15 1 1 0 0 0 16 17 1 0 0 0 0 2 3 1 0 0 0 0 5 1 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 6 0 0 0 16 19 1 6 0 0 0 8 9 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 9 5 1 0 0 0 0 10 11 1 0 0 0 0 3 4 2 0 0 0 0 4 6 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 20 1 0 0 0 0 5 6 2 0 0 0 0 21 25 1 0 0 0 0 M END > 6 > >64 > 0.24 > 25 > 1 > >64 > 0.1 > 10 > 2.18 > 0.35 $$$$ 75 -ISIS- 06261213312D 24 27 0 0 1 0 0 0 0 0999 V2000 2.5917 -2.9833 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8183 -3.2774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8557 -4.1043 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1071 -3.6312 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8049 -0.8431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3189 -1.5161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8103 -2.1852 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.6542 -4.3167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2068 -4.6232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5941 -1.0947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5957 -1.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3123 -2.3388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0319 -1.9224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0303 -1.0919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3091 -0.6779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3064 0.1471 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -2.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -1.9167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.2100 -2.2482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7589 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 -0.9192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5359 -1.0954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -3.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -5.0292 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 10 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 7 11 1 0 0 0 0 15 16 1 0 0 0 0 1 7 1 1 0 0 0 13 17 1 0 0 0 0 8 4 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 3 8 1 0 0 0 0 4 1 1 0 0 0 0 3 9 1 1 0 0 0 10 11 2 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 1 2 1 0 0 0 0 4 23 1 6 0 0 0 8 24 1 1 0 0 0 M END > 8 > >64 > 0.093 > 86 > 6 > 64 > 0.069 > 87 > 3.32 > 0.25 $$$$ 76 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 2.4456 -2.2444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1620 -1.8310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1591 -1.0005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 -0.5914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 -1.0072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9484 -0.7512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4628 -1.4174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9464 -2.0850 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6941 -2.8709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0909 -3.1247 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -3.9497 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4400 0.2336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8771 -2.2424 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7603 -4.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 -3.5391 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6940 -4.2064 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1792 -4.8729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9622 -3.7932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5909 -1.8288 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3415 -2.1620 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8925 -1.5480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 -0.8342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6722 -1.0071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8132 -0.0799 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12 17 1 0 0 0 0 16 10 1 0 0 0 0 10 9 1 1 0 0 0 5 1 1 0 0 0 0 4 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 12 15 1 1 0 0 0 16 17 1 0 0 0 0 3 4 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 17 18 1 6 0 0 0 16 19 1 6 0 0 0 9 5 1 0 0 0 0 14 20 1 0 0 0 0 20 21 1 0 0 0 0 10 11 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 1 2 2 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 20 1 0 0 0 0 11 12 1 0 0 0 0 23 25 1 0 0 0 0 M END > 4 > >64 > 0.12 > 33 > 2 > 64 > 0.11 > 18 > 1.35 > 0.35 $$$$ 77 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 0.3664 -0.3446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2044 -0.1863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5327 -0.6843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3992 -0.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8789 -1.2277 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3953 -0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -0.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8771 -0.0455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8788 0.5420 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -1.6750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8587 -1.8849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 -2.4759 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2651 -2.6339 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0610 -2.1416 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1583 -1.1000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.2625 -2.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -2.2917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -3.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9063 -1.2257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -0.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.9290 -1.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4331 -0.9282 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.4311 -0.3372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9187 -0.0452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4084 -0.3441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 -1.2171 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 2 3 2 0 0 0 0 10 15 1 1 0 0 0 6 7 1 0 0 0 0 12 16 1 1 0 0 0 3 15 1 0 0 0 0 14 17 1 6 0 0 0 7 8 2 0 0 0 0 13 18 1 6 0 0 0 8 1 1 0 0 0 0 6 19 1 0 0 0 0 15 4 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 8 9 1 0 0 0 0 4 1 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 2 1 0 0 0 0 22 26 1 0 0 0 0 M END > 32 > >64 > 1.1 > 29 > 32 > >64 > 0.81 > 40 > 0.22 > 0.4 $$$$ 78 -ISIS- 06261213312D 28 31 0 0 1 0 0 0 0 0999 V2000 2.4622 -2.9610 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 -2.5477 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 -1.7172 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4604 -1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 -2.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 -1.7238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 -1.4679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -2.1341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9630 -2.8017 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.7069 -3.5859 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0742 -3.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -4.6664 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7089 -4.9225 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1946 -4.2557 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4566 -0.4830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8938 -2.9591 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6076 -2.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3227 -2.9568 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5347 -3.7511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3312 -3.5363 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1165 -2.7397 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0196 -4.2559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 -5.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7436 -5.1504 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8958 -1.9375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8250 -2.3208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.1250 -3.3167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7375 -4.2458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 4 15 1 0 0 0 0 3 4 2 0 0 0 0 2 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 4 6 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 18 1 0 0 0 0 10 9 1 1 0 0 0 14 22 1 6 0 0 0 10 11 1 0 0 0 0 13 23 1 6 0 0 0 5 6 2 0 0 0 0 12 24 1 1 0 0 0 1 2 2 0 0 0 0 21 25 1 0 0 0 0 5 1 1 0 0 0 0 21 26 1 0 0 0 0 2 3 1 0 0 0 0 20 27 1 0 0 0 0 11 12 1 0 0 0 0 20 28 1 0 0 0 0 M END > 8 > >64 > 0.1 > 80 > 6 > >64 > 0.12 > 50 > 1.46 > 0.3 $$$$ 79 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 4.9123 -3.0363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3414 -2.8779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0131 -3.3760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9450 -3.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4247 -3.9194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9412 -3.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9383 -3.0338 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 -2.7372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4246 -2.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -4.3667 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6871 -4.5766 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7106 -5.1675 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2808 -5.3256 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6069 -4.8333 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3875 -3.7917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.2833 -5.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 -4.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -5.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4521 -3.9174 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9625 -3.6208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.4749 -3.9129 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9790 -3.6198 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9769 -3.0289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4646 -2.7368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9543 -3.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4950 -3.9087 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 -3.3167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 2 3 2 0 0 0 0 10 15 1 1 0 0 0 6 7 1 0 0 0 0 12 16 1 1 0 0 0 3 15 1 0 0 0 0 14 17 1 6 0 0 0 7 8 2 0 0 0 0 13 18 1 6 0 0 0 8 1 1 0 0 0 0 6 19 1 0 0 0 0 15 4 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 8 9 1 0 0 0 0 4 1 2 0 0 0 0 10 11 1 0 0 0 0 4 5 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 2 1 0 0 0 0 22 26 1 0 0 0 0 5 6 2 0 0 0 0 22 27 1 0 0 0 0 M END > 16 > >64 > 0.24 > 67 > 6 > >64 > 0.19 > 32 > 1.31 > 0.32 $$$$ 80 -ISIS- 06261213312D 30 33 0 0 1 0 0 0 0 0999 V2000 6.4497 -6.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1662 -6.3560 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1633 -5.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4479 -5.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7349 -6.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7390 -5.5300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9535 -5.2721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -5.9400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8750 -6.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -4.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 -7.3902 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9019 -7.6450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -8.4700 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1694 -8.0635 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6835 -8.7327 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1698 -9.4016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9560 -8.3188 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -9.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9000 -6.5875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.5875 -6.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3000 -6.7625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.2970 -7.5867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0054 -7.9991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7213 -7.5919 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.7243 -6.7676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0114 -6.3507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4338 -8.0079 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 11.4296 -8.8329 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.1503 -7.5990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12.1458 -8.4167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 13 18 1 1 0 0 0 3 4 2 0 0 0 0 11 19 1 1 0 0 0 2 9 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 4 10 1 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 9 20 1 0 0 0 0 12 13 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 13 15 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 0 0 0 0 19 5 1 0 0 0 0 6 7 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 7 8 2 0 0 0 0 24 27 1 0 0 0 0 15 16 1 6 0 0 0 27 28 1 0 0 0 0 14 17 1 6 0 0 0 27 29 1 0 0 0 0 8 19 1 0 0 0 0 27 30 1 0 0 0 0 M END > 16 > >64 > 0.32 > 50 > 2 > 64 > 0.14 > 14 > 2.82 > 0.28 $$$$ 81 -ISIS- 06261213312D 28 31 0 0 1 0 0 0 0 0999 V2000 2.2747 -2.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9912 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 -0.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2729 -0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 -1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -0.9113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7775 -0.6554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -1.3216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7755 -1.9892 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.5194 -2.7734 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2617 -3.0289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2629 -3.8539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5214 -4.1100 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0071 -3.4432 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2691 0.3295 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7063 -2.1466 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4201 -1.7329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1352 -2.1443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1318 -2.9678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8461 -3.3791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5609 -2.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 -2.1361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8421 -1.7285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8366 -0.9036 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 -3.3792 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8321 -3.4434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7752 -4.8950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -4.3379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 4 15 1 0 0 0 0 3 4 2 0 0 0 0 2 16 1 0 0 0 0 6 7 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 18 19 2 0 0 0 0 9 5 1 0 0 0 0 19 20 1 0 0 0 0 4 6 1 0 0 0 0 20 21 2 0 0 0 0 10 9 1 1 0 0 0 21 22 1 0 0 0 0 10 11 1 0 0 0 0 22 23 2 0 0 0 0 23 18 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 1 2 2 0 0 0 0 19 25 1 0 0 0 0 5 1 1 0 0 0 0 14 26 1 6 0 0 0 2 3 1 0 0 0 0 13 27 1 6 0 0 0 11 12 1 0 0 0 0 12 28 1 1 0 0 0 M END > 32 > >64 > 0.63 > 51 > 2 > 64 > 0.19 > 11 > 2.38 > 0.29 $$$$ 82 -ISIS- 06261213312D 28 31 0 0 1 0 0 0 0 0999 V2000 2.4289 -1.4027 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -0.9894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -0.1588 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 0.2503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7141 -0.9898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7153 -0.1655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9317 0.0904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4461 -0.5758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -1.2433 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.6774 -2.0293 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1076 -2.2831 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -3.1081 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4233 1.0753 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8605 -1.4007 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7769 -3.5920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1613 -2.6974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6774 -3.3648 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1625 -4.0313 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9455 -2.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 -0.9871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2894 -1.3985 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.3796 -2.2164 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1868 -2.3867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5982 -1.6715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0452 -1.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.5958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -2.2125 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -2.9250 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 4 13 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 12 15 1 1 0 0 0 16 17 1 0 0 0 0 3 4 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 17 18 1 6 0 0 0 16 19 1 6 0 0 0 9 5 1 0 0 0 0 14 20 1 0 0 0 0 10 11 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 6 1 0 0 0 0 5 6 2 0 0 0 0 1 2 2 0 0 0 0 11 12 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 12 17 1 0 0 0 0 21 26 1 0 0 0 0 16 10 1 0 0 0 0 22 27 1 0 0 0 0 10 9 1 1 0 0 0 22 28 1 0 0 0 0 M END > 4 > >64 > 0.2 > 20 > 2 > >64 > 0.18 > 11 > 1.78 > 0.3 $$$$ 83 -ISIS- 06261213312D 29 32 0 0 1 0 0 0 0 0999 V2000 0.8289 -7.0527 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5453 -6.6394 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5425 -5.8088 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 -5.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1141 -6.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1181 -5.8133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6673 -5.5554 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1541 -6.2234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -7.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -6.6333 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8208 -4.5708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9316 -7.6735 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7190 -7.9284 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7228 -8.7534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4514 -8.3468 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9373 -9.0160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4510 -9.6850 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3351 -8.6022 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1417 -9.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 -6.8708 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6836 -7.0442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -6.6311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3937 -5.8054 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.6767 -5.3944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9601 -5.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8226 -5.8028 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1059 -4.5666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -4.9708 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -5.3875 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 20 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 20 1 0 0 0 0 14 19 1 1 0 0 0 3 4 2 0 0 0 0 12 20 1 1 0 0 0 10 21 1 0 0 0 0 2 9 1 0 0 0 0 4 6 1 0 0 0 0 10 9 1 1 0 0 0 5 6 2 0 0 0 0 4 11 1 0 0 0 0 10 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 1 2 2 0 0 0 0 29 26 1 0 0 0 0 12 13 1 0 0 0 0 29 27 1 0 0 0 0 5 1 1 0 0 0 0 29 28 1 0 0 0 0 2 3 1 0 0 0 0 23 29 1 0 0 0 0 13 14 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SLB 2 1 1 2 2 M SAL 1 1 23 M SDT 1 STEREO M SDD 1 -2.1500 -10.3700 DA ALL 1 a 9 M SED 1 unknown absolute M SAL 2 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 2 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 M SDT 2 QUALIFIER M SDD 2 -2.1500 -11.7700 DA ALL 1 5 M SED 2 ISOMER 2 M END > 6 > >64 > 0.34 > 18 > 1.5 > >64 > 0.17 > 9 > 2.24 > 0.29 $$$$ 84 -ISIS- 06261213312D 29 32 0 0 1 0 0 0 0 0999 V2000 5.1122 -6.7735 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8287 -6.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8258 -5.5297 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1104 -5.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3974 -6.3607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4015 -5.5342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6160 -5.2762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -5.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -6.7708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -4.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3518 -7.3944 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5644 -7.6492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5605 -8.4742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8319 -8.0676 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3460 -8.7369 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8323 -9.4058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6185 -8.3230 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -9.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5625 -6.5917 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2500 -6.3542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9669 -6.7651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6773 -6.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6770 -5.5262 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.9601 -5.1153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2434 -5.5301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3907 -5.1124 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.1059 -5.5236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3893 -4.2874 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1000 -4.6917 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8 19 1 0 0 0 0 11 19 1 1 0 0 0 3 4 2 0 0 0 0 2 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 1 2 2 0 0 0 0 5 1 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 20 9 1 1 0 0 0 20 21 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 19 5 1 0 0 0 0 6 7 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 15 16 1 6 0 0 0 23 26 1 0 0 0 0 14 17 1 6 0 0 0 26 27 1 0 0 0 0 7 8 2 0 0 0 0 26 28 1 0 0 0 0 13 18 1 1 0 0 0 26 29 1 0 0 0 0 M STY 2 1 DAT 2 DAT M SLB 2 1 1 2 2 M SAL 1 1 23 M SDT 1 STEREO M SDD 1 2.1300 -10.1000 DA ALL 1 a 9 M SED 1 unknown absolute M SAL 2 15 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 M SAL 2 14 16 17 18 19 20 21 22 23 24 25 26 27 28 29 M SDT 2 QUALIFIER M SDD 2 2.1300 -11.5000 DA ALL 1 5 M SED 2 ISOMER 1 M END > 16 > >64 > 0.84 > 19 > 4 > >64 > 0.44 > 9 > 2.24 > 0.29 $$$$ 85 -ISIS- 06261213312D 24 27 0 0 1 0 0 0 0 0999 V2000 5.3831 -6.3319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0995 -5.9185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0966 -5.0880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3812 -4.6789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -5.9190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6723 -5.0925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8868 -4.8346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -5.5025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8083 -6.3292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5208 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3750 -3.8500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6226 -6.9527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8352 -7.2075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 -8.0325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1027 -7.6260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6168 -8.2952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1031 -8.9641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8893 -7.8813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4125 -8.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -6.1500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2333 -6.3250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6441 -7.0385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0566 -6.3260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6375 -5.7375 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 20 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 20 1 0 0 0 0 14 19 1 1 0 0 0 3 4 2 0 0 0 0 12 20 1 1 0 0 0 2 9 1 0 0 0 0 21 10 1 1 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 21 23 1 0 0 0 0 4 6 1 0 0 0 0 9 10 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 6 0 0 0 M END > 16 > >64 > 0.43 > 37 > 6 > >64 > 0.35 > 17 > 0.49 > 0.36 $$$$ 86 -ISIS- 06261213312D 25 29 0 0 1 0 0 0 0 0999 V2000 -0.4753 -0.9902 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 -0.5769 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 0.2537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4771 0.6628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1901 -0.5773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1860 0.2492 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 0.5071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 -0.1609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9500 -0.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -0.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4833 1.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 -1.6110 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0231 -1.8659 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0270 -2.6909 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7556 -2.2843 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2415 -2.9535 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7552 -3.6225 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9690 -2.5397 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4458 -3.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0250 -0.8083 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3750 -0.9792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7879 -1.6890 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.1962 -0.9765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1958 -2.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 20 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 20 1 0 0 0 0 14 19 1 1 0 0 0 3 4 2 0 0 0 0 12 20 1 1 0 0 0 2 9 1 0 0 0 0 10 21 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 21 23 1 0 0 0 0 4 6 1 0 0 0 0 9 10 1 0 0 0 0 5 6 2 0 0 0 0 22 24 1 0 0 0 0 4 11 1 0 0 0 0 22 25 1 0 0 0 0 24 25 1 0 0 0 0 M END > 2 > >64 > 0.082 > 24 > 1 > 64 > 0.038 > 26 > 1.61 > 0.35 $$$$ 87 -ISIS- 06261213312D 30 32 0 0 1 0 0 0 0 0999 V2000 3.1872 -3.2402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9037 -2.8269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9008 -1.9963 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1854 -1.5872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 -2.8273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 -2.0008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -1.7429 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2042 -2.4109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 -3.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -2.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.7583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4268 -3.8610 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6394 -4.1159 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 -4.9409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9069 -4.5343 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4210 -5.2035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9073 -5.8725 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 -4.7897 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 -3.0583 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.0375 -3.2292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0401 -4.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7507 -2.8144 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7500 -3.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4664 -3.2246 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7480 -1.9894 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -2.3958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3270 -4.4689 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.7559 -4.4644 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -4.8750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 20 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 20 1 0 0 0 0 14 19 1 1 0 0 0 3 4 2 0 0 0 0 12 20 1 1 0 0 0 2 9 1 0 0 0 0 10 21 1 0 0 0 0 4 6 1 0 0 0 0 21 22 1 0 0 0 0 9 10 1 0 0 0 0 21 23 1 0 0 0 0 5 6 2 0 0 0 0 21 24 1 0 0 0 0 4 11 1 0 0 0 0 23 25 1 0 0 0 0 1 2 2 0 0 0 0 23 26 1 0 0 0 0 12 13 1 0 0 0 0 23 27 1 0 0 0 0 5 1 1 0 0 0 0 22 28 1 0 0 0 0 2 3 1 0 0 0 0 22 29 1 0 0 0 0 13 14 1 0 0 0 0 22 30 1 0 0 0 0 M END > 16 > >64 > 0.5 > 32 > 4 > 64 > 0.13 > 31 > 1.96 > 0.27 $$$$ 88 -ISIS- 06261213312D 25 29 0 0 1 0 0 0 0 0999 V2000 3.0539 -5.8319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7703 -5.4185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7675 -4.5880 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0521 -4.1789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -5.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3431 -4.5925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5577 -4.3346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0709 -5.0025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -5.8292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 -5.4125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0458 -3.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -6.4527 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5060 -6.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5022 -7.5325 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7736 -7.1260 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2877 -7.7952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7740 -8.4641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5601 -7.3813 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0833 -8.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5042 -5.6500 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.9475 -5.7440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 -4.5912 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0797 -4.4150 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.4945 -5.1279 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9045 -4.4122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 20 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 20 1 0 0 0 0 14 19 1 1 0 0 0 3 4 2 0 0 0 0 12 20 1 1 0 0 0 10 21 1 0 0 0 0 2 9 1 0 0 0 0 4 6 1 0 0 0 0 21 24 1 0 0 0 0 23 22 1 0 0 0 0 22 10 1 0 0 0 0 24 23 1 0 0 0 0 25 24 1 0 0 0 0 23 25 1 0 0 0 0 9 10 1 0 0 0 0 5 6 2 0 0 0 0 4 11 1 0 0 0 0 M END > 4 > >64 > 0.093 > 43 > 1.4 > >64 > 0.068 > 21 > 1.67 > 0.35 $$$$ 89 -ISIS- 06261213312D 24 27 0 0 1 0 0 0 0 0999 V2000 3.2622 -5.5194 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9787 -5.1060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9758 -4.2755 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2604 -3.8664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5474 -5.1065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -4.2800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 -4.0221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 -4.6900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -5.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4000 -5.1000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2542 -3.0375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5018 -6.1402 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7144 -6.3950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7105 -7.2200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9819 -6.8135 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4960 -7.4827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9823 -8.1516 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 -7.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -7.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7125 -5.3375 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.1558 -5.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4817 -4.2787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2880 -4.1025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6958 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4 11 1 0 0 0 0 1 2 2 0 0 0 0 12 13 1 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 15 12 1 0 0 0 0 15 16 1 0 0 0 0 20 5 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 16 17 1 6 0 0 0 15 18 1 6 0 0 0 8 20 1 0 0 0 0 14 19 1 1 0 0 0 3 4 2 0 0 0 0 12 20 1 1 0 0 0 10 21 1 0 0 0 0 2 9 1 0 0 0 0 4 6 1 0 0 0 0 21 24 1 0 0 0 0 23 22 1 0 0 0 0 22 10 1 0 0 0 0 9 10 1 0 0 0 0 5 6 2 0 0 0 0 23 24 2 0 0 0 0 M END > 8 > >64 > 0.17 > 47 > 3 > >64 > 0.19 > 16 > 1.32 > 0.37 $$$$ 90 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 2.5667 -3.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7982 -3.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8370 -4.5220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0831 -4.0510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2831 -2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9995 -2.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 -1.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2813 -1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5682 -2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7859 -1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 -1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7839 -2.6100 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.2750 -0.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9042 -4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0375 -5.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -4.7334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2458 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5000 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0823 -3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8734 -2.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0822 -2.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4939 -1.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7050 -1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8715 -3.9276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.8777 -1.9004 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 18 4 1 0 0 0 0 4 1 1 0 0 0 0 1 13 1 1 0 0 0 9 5 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 4 16 1 6 0 0 0 11 12 2 0 0 0 0 18 17 1 6 0 0 0 3 18 1 0 0 0 0 12 13 1 0 0 0 0 3 19 1 1 0 0 0 15 20 1 0 0 0 0 13 9 1 0 0 0 0 20 21 2 0 0 0 0 5 6 2 0 0 0 0 21 22 1 0 0 0 0 8 14 1 0 0 0 0 22 23 2 0 0 0 0 2 3 1 0 0 0 0 23 24 1 0 0 0 0 6 15 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 7 1 0 0 0 0 21 26 1 0 0 0 0 7 8 2 0 0 0 0 23 27 1 0 0 0 0 M END > 32 > >64 > 0.54 > 59 > 23 > >64 > 2.1 > 11 > 1.21 > 0.32 $$$$ 91 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 2.6292 -3.4042 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8607 -3.6995 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8995 -4.5220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1456 -4.0510 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3456 -2.7694 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0620 -2.3561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0591 -1.5255 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3438 -1.1164 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6307 -2.3565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6320 -1.5322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8484 -1.2763 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3628 -1.9425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8464 -2.6100 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.3375 -0.2875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -4.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1000 -5.4500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -4.7334 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3083 -5.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1448 -3.1300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9359 -2.9139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1447 -2.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5564 -1.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7675 -1.7599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9340 -3.9276 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.9402 -1.9004 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 18 4 1 0 0 0 0 4 1 1 0 0 0 0 1 13 1 1 0 0 0 9 5 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 4 16 1 6 0 0 0 11 12 2 0 0 0 0 18 17 1 6 0 0 0 3 18 1 0 0 0 0 12 13 1 0 0 0 0 3 19 1 1 0 0 0 15 20 1 0 0 0 0 13 9 1 0 0 0 0 20 21 2 0 0 0 0 5 6 2 0 0 0 0 21 22 1 0 0 0 0 8 14 1 0 0 0 0 22 23 2 0 0 0 0 2 3 1 0 0 0 0 23 24 1 0 0 0 0 6 15 1 0 0 0 0 24 25 2 0 0 0 0 25 20 1 0 0 0 0 6 7 1 0 0 0 0 21 26 1 0 0 0 0 7 8 2 0 0 0 0 23 27 1 0 0 0 0 M END > 32 > >64 > 0.71 > 45 > 32 > 64 > 3.6 > 9 > 1.62 > 0.31 $$$$ 92 -ISIS- 06261213312D 35 39 0 0 1 0 0 0 0 0999 V2000 -0.6004 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1240 0.4833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6004 0.9041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -0.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 0.4832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1072 0.7423 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5843 0.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6035 1.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5417 -1.2917 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3665 -1.3152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6013 -2.0918 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9188 -2.5669 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2692 -2.0730 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8421 -0.7510 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5931 -2.5565 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6459 -3.3629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4000 -2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5583 -0.3250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.3423 -0.5909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8271 0.0887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3387 0.7466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5516 0.4922 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8292 -3.3459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1459 -3.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -4.6305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -5.1094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 -4.7627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3957 -3.4606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2899 -3.9383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0532 -3.5824 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.1292 -0.5750 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.2667 -2.7667 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -3.5792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6417 -4.1666 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7 8 2 0 0 0 0 13 17 1 6 0 0 0 8 32 1 0 0 0 0 12 18 1 1 0 0 0 32 5 1 0 0 0 0 15 19 1 0 0 0 0 19 20 1 0 0 0 0 2 3 2 0 0 0 0 4 9 1 0 0 0 0 3 4 1 0 0 0 0 10 11 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 19 1 0 0 0 0 5 6 1 0 0 0 0 17 24 1 0 0 0 0 24 25 1 0 0 0 0 6 4 2 0 0 0 0 25 26 2 0 0 0 0 5 1 2 0 0 0 0 26 27 1 0 0 0 0 11 12 1 0 0 0 0 27 28 2 0 0 0 0 28 30 1 0 0 0 0 29 25 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 14 10 1 0 0 0 0 1 2 1 0 0 0 0 10 32 1 1 0 0 0 2 15 1 0 0 0 0 31 33 1 0 0 0 0 6 7 1 0 0 0 0 31 34 1 0 0 0 0 14 16 1 6 0 0 0 31 35 1 0 0 0 0 M END > 23 > >64 > 3.2 > 7 > 4 > >64 > 0.064 > 63 > 3.54 > 0.22 $$$$ 93 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 5.1206 -10.5652 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8370 -10.1519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8341 -9.3213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 -8.9122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 -10.1523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4098 -9.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6243 -9.0679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -9.7359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5458 -10.5625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 -8.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3601 -11.1860 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5727 -11.4409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -12.2659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8402 -11.8593 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3543 -12.5285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8406 -13.1975 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -12.1147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1500 -12.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -10.3833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 7.2583 -10.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9708 -10.5583 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.0605 -11.3767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8656 -11.5488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2781 -10.8363 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.7278 -10.2239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0987 -10.7510 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.6833 -11.5458 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 19 5 1 0 0 0 0 6 7 1 0 0 0 0 15 16 1 6 0 0 0 14 17 1 6 0 0 0 7 8 2 0 0 0 0 13 18 1 1 0 0 0 8 19 1 0 0 0 0 11 19 1 1 0 0 0 3 4 2 0 0 0 0 9 20 1 0 0 0 0 2 9 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 21 1 0 0 0 0 1 2 2 0 0 0 0 24 26 1 0 0 0 0 5 1 1 0 0 0 0 24 27 1 0 0 0 0 M END > 23 > >64 > 0.36 > 64 > 8 > >64 > 0.24 > 33 > 1.25 > 0.32 $$$$ 94 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 0.5997 -2.8985 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 -2.4852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3133 -1.6547 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5979 -1.2455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -2.4857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -1.6592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 -1.4012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3833 -2.0692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0250 -2.8958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5917 -0.4167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1607 -3.5194 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9481 -3.7742 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9520 -4.5992 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6806 -4.1926 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1665 -4.8619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6802 -5.5308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 -4.4480 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -5.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9500 -2.7167 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7375 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4500 -2.8917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8608 -3.6052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2733 -2.8927 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.9883 -2.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 -3.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 5 1 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 0 0 0 0 2 3 1 0 0 0 0 19 5 1 0 0 0 0 6 7 1 0 0 0 0 15 16 1 6 0 0 0 14 17 1 6 0 0 0 7 8 2 0 0 0 0 13 18 1 1 0 0 0 8 19 1 0 0 0 0 11 19 1 1 0 0 0 3 4 2 0 0 0 0 9 20 1 0 0 0 0 2 9 1 0 0 0 0 20 21 1 0 0 0 0 22 21 1 0 0 0 0 23 22 1 0 0 0 0 21 23 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 23 24 1 0 0 0 0 11 12 1 0 0 0 0 23 25 1 0 0 0 0 M END > 8 > 32 > 0.16 > 50 > 4 > 16 > 0.12 > 33 > 2.28 > 0.35 $$$$ 95 -ISIS- 06261213312D 26 29 0 0 1 0 0 0 0 0999 V2000 0.6497 -2.1485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3662 -1.7352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 -0.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -0.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 -1.7357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0610 -0.9092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8465 -0.6512 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -1.3192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0750 -2.1458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 0.3333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1107 -2.7694 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8981 -3.0242 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -3.8492 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6306 -3.4426 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1165 -4.1119 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6302 -4.7808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -3.6980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3208 -4.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9000 -1.9667 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7875 -1.7250 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5467 -2.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 -1.4337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6735 -0.7211 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.8658 -0.9013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0015 0.0358 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4958 -0.7208 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6 7 1 0 0 0 0 15 16 1 6 0 0 0 14 17 1 6 0 0 0 7 8 2 0 0 0 0 13 18 1 1 0 0 0 8 19 1 0 0 0 0 11 19 1 1 0 0 0 3 4 2 0 0 0 0 2 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 11 12 1 0 0 0 0 1 2 2 0 0 0 0 5 1 1 0 0 0 0 9 20 1 0 0 0 0 20 21 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 11 1 0 0 0 0 14 15 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 20 1 0 0 0 0 2 3 1 0 0 0 0 23 25 1 0 0 0 0 19 5 1 0 0 0 0 23 26 1 0 0 0 0 M END > 8 > >64 > 0.15 > 53 > 4 > >64 > 0.16 > 25 > 1.21 > 0.33 $$$$ 96 -ISIS- 06261213312D 30 33 0 0 1 0 0 0 0 0999 V2000 2.4292 -3.2208 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6607 -3.5161 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -4.3386 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9456 -3.8676 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1456 -2.5860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8620 -2.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 -1.3421 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1438 -0.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 -2.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 -1.3488 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6484 -1.0929 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1628 -1.7591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6464 -2.4266 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1375 -0.1041 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 -3.8666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9000 -5.2666 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -4.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1083 -4.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 -5.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5771 -2.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2909 -2.1705 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0004 -2.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7121 -2.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7151 -1.3497 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.0001 -0.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 -1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -0.9292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.1441 -1.3336 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4157 -0.1042 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.6475 -1.7236 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9 5 1 0 0 0 0 1 2 1 0 0 0 0 10 11 1 0 0 0 0 4 15 1 6 0 0 0 11 12 2 0 0 0 0 17 16 1 6 0 0 0 3 17 1 0 0 0 0 12 13 1 0 0 0 0 3 18 1 1 0 0 0 18 19 1 0 0 0 0 13 9 1 0 0 0 0 6 20 1 0 0 0 0 5 6 2 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 8 14 1 0 0 0 0 2 3 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 9 10 2 0 0 0 0 24 27 1 0 0 0 0 17 4 1 0 0 0 0 27 28 1 0 0 0 0 4 1 1 0 0 0 0 27 29 1 0 0 0 0 1 13 1 1 0 0 0 27 30 1 0 0 0 0 M END > 8 > >64 > 0.33 > 24 > 2 > >64 > 0.14 > 14 > 1.85 > 0.28 $$$$ 97 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.0958 1.4292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3167 2.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 1.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 0.7583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4042 0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -0.0208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9917 -0.5083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3292 -0.0208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4458 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 -1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 0.5417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0458 3.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 1.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 0.2854 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 10 1 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 6 0 0 0 14 17 1 6 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 19 21 1 0 0 0 0 1 5 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 21 22 1 0 0 0 0 4 2 1 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 15 25 1 0 0 0 0 M END > 8 > >64 > 0.81 > 10 > 6 > >64 > 0.29 > 21 > 2.03 > 0.33 $$$$ 98 -ISIS- 06261213312D 24 27 0 0 1 0 0 0 0 0999 V2000 3.3123 -5.3613 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2211 -3.1447 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.2855 -1.8116 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 -2.4547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 -4.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5583 -4.6500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8151 -3.8659 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1458 -3.3792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -3.8659 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8917 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0568 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0141 -2.9272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7045 -3.3738 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4380 -2.9985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4769 -2.1722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7857 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1500 -3.4083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8625 -2.9917 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.7792 -0.9042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9625 -5.3625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6183 -3.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1672 -2.7067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7505 -1.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9442 -2.1704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 11 3 1 0 0 0 0 12 13 1 0 0 0 0 3 4 2 0 0 0 0 13 14 2 0 0 0 0 4 2 1 0 0 0 0 14 15 1 0 0 0 0 6 7 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 8 1 0 0 0 0 14 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 9 5 1 0 0 0 0 16 19 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 6 0 0 0 5 1 1 1 0 0 0 18 21 1 0 0 0 0 9 10 1 1 0 0 0 7 2 1 1 0 0 0 2 12 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 18 1 0 0 0 0 M END > 16 > >64 > 0.5 > 32 > 6 > >64 > 0.2 > 30 > 3.03 > 0.29 $$$$ 99 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 -0.0958 1.4292 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 0.3167 2.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9833 2.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7292 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2708 0.8167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0833 0.9833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3333 1.7708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5792 0.7583 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4042 0.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 -0.0208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9917 -0.5083 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3292 -0.0208 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4458 -0.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 -1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4583 -0.2708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6333 0.3708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 0.5417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.0458 3.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9208 0.0047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8507 0.8331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3708 1.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6607 1.2273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0551 0.2854 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 4 1 0 0 0 0 10 1 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 10 1 0 0 0 0 12 15 1 1 0 0 0 13 16 1 6 0 0 0 14 17 1 6 0 0 0 7 18 1 0 0 0 0 18 19 1 0 0 0 0 9 20 1 0 0 0 0 19 21 1 0 0 0 0 1 5 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 19 1 0 0 0 0 21 22 1 0 0 0 0 4 2 1 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 15 25 1 0 0 0 0 M END > 23 > >64 > 1.2 > 19 > 16 > >64 > 0.49 > 33 > 2.46 > 0.29 $$$$ 100 -ISIS- 06261213312D 24 27 0 0 1 0 0 0 0 0999 V2000 0.8123 -4.7488 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -2.5322 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7855 -1.1991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2691 -1.8422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2333 -4.0375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0583 -4.0375 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3151 -3.2534 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6458 -2.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9808 -3.2534 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3917 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5568 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 -2.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2045 -2.7613 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9380 -2.3860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 -1.5597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 -1.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -2.7958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3625 -2.3792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2792 -0.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -4.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1183 -2.7107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6672 -2.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2505 -1.3817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4442 -1.5579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 12 2 0 0 0 0 11 3 1 0 0 0 0 12 13 1 0 0 0 0 3 4 2 0 0 0 0 13 14 2 0 0 0 0 4 2 1 0 0 0 0 14 15 1 0 0 0 0 6 7 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 8 1 0 0 0 0 14 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 9 5 1 0 0 0 0 16 19 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 6 0 0 0 5 1 1 1 0 0 0 18 21 1 0 0 0 0 9 10 1 1 0 0 0 7 2 1 1 0 0 0 2 12 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 18 1 0 0 0 0 M END > 8 > >64 > 0.095 > 84 > 4 > >64 > 0.042 > 95 > 2.78 > 0.28 $$$$ 101 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 4.1206 -3.5860 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8370 -3.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8341 -2.3422 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1188 -1.9330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 -3.1732 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 -2.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6174 -2.0973 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 -2.7661 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6228 -3.4310 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.1161 -1.1080 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5521 -3.5841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2659 -3.1704 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9754 -3.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6871 -3.1751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6901 -2.3498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9751 -1.9362 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2572 -2.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3711 -4.2166 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5892 -4.4790 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5925 -5.3040 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3782 -5.5558 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8603 -4.8863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9271 -5.7916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6853 -4.8835 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 -6.3393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 6 7 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 7 8 2 0 0 0 0 18 9 1 1 0 0 0 18 19 1 0 0 0 0 8 9 1 0 0 0 0 9 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 18 1 0 0 0 0 5 6 2 0 0 0 0 20 23 1 1 0 0 0 2 11 1 0 0 0 0 22 24 1 6 0 0 0 1 2 2 0 0 0 0 21 25 1 6 0 0 0 M END > 11 > >64 > 0.67 > 16 > 32 > >64 > 0.56 > 57 > 0.11 > 0.37 $$$$ 102 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 2.0039 -3.9363 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9127 -1.7197 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.9772 -0.3866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 -1.0297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -3.2250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2500 -3.2250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5068 -2.4409 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8375 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1724 -2.4409 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5833 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 -0.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 -1.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 -1.9488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1297 -1.5735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1685 -0.7472 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4774 -0.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8417 -1.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4708 0.5208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -3.9375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8667 -2.2583 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 -1.8982 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.6090 -2.6696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3779 -2.3695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0778 -1.6006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11 3 1 0 0 0 0 12 13 1 0 0 0 0 3 4 2 0 0 0 0 13 14 2 0 0 0 0 4 2 1 0 0 0 0 14 15 1 0 0 0 0 6 7 1 0 0 0 0 15 16 2 0 0 0 0 16 11 1 0 0 0 0 7 8 1 0 0 0 0 14 17 1 0 0 0 0 8 9 1 0 0 0 0 17 18 1 0 0 0 0 9 5 1 0 0 0 0 16 19 1 0 0 0 0 5 6 1 0 0 0 0 6 20 1 6 0 0 0 5 1 1 1 0 0 0 9 10 1 1 0 0 0 10 21 1 0 0 0 0 18 22 1 0 0 0 0 7 2 1 1 0 0 0 22 23 1 0 0 0 0 2 12 1 0 0 0 0 11 12 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 22 1 0 0 0 0 M END > 2 > >64 > 0.071 > 28 > 6 > >64 > 0.019 > 316 > 2.92 > 0.27 $$$$ 103 -ISIS- 06261213312D 27 31 0 0 1 0 0 0 0 0999 V2000 2.1497 -2.2110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8662 -1.7977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8633 -0.9672 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1479 -0.5580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4349 -1.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -0.9738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6525 -0.7179 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1669 -1.3841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6505 -2.0517 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.5813 -2.2091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -1.7954 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1441 0.2670 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 -2.1287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3764 -0.9737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -0.8008 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.5983 -1.5127 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0071 -0.7971 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.8292 -0.7958 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4125 -0.0792 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3944 -2.8359 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3867 -3.0914 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3879 -3.9164 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3964 -4.1725 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8821 -3.5057 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7071 -3.5059 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 -4.9575 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0561 -4.4004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 2 3 1 0 0 0 0 13 16 1 0 0 0 0 15 14 1 0 0 0 0 14 11 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 15 17 1 0 0 0 0 3 4 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 17 18 1 0 0 0 0 8 9 1 0 0 0 0 17 19 1 0 0 0 0 9 5 1 0 0 0 0 20 9 1 1 0 0 0 20 21 1 0 0 0 0 4 6 1 0 0 0 0 2 10 1 0 0 0 0 5 6 2 0 0 0 0 10 11 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 20 1 0 0 0 0 1 2 2 0 0 0 0 24 25 1 6 0 0 0 4 12 1 0 0 0 0 23 26 1 6 0 0 0 11 13 1 0 0 0 0 22 27 1 1 0 0 0 M END > 4 > >64 > 0.12 > 33 > 2 > >64 > 0.1 > 20 > 1.32 > 0.32 $$$$ 104 -ISIS- 06261213312D 25 28 0 0 1 0 0 0 0 0999 V2000 4.4877 -2.9530 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 4.5522 -1.6199 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0358 -2.2631 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -4.4584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8250 -4.4584 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0818 -3.6742 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4125 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7474 -3.6742 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1583 -3.0833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 -1.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2808 -2.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 -3.1821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7047 -2.8069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7435 -1.9805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0524 -1.5376 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4167 -3.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1292 -2.8000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.0458 -0.7125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -5.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8850 -3.1315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4339 -2.5150 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0172 -1.8025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2109 -1.9787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -3.4917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -5.1708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 11 12 1 0 0 0 0 2 3 2 0 0 0 0 12 13 2 0 0 0 0 3 1 1 0 0 0 0 13 14 1 0 0 0 0 5 6 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 6 7 1 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 8 4 1 0 0 0 0 15 18 1 0 0 0 0 4 5 1 0 0 0 0 5 19 1 6 0 0 0 17 20 1 0 0 0 0 8 9 1 1 0 0 0 6 1 1 1 0 0 0 1 11 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 17 1 0 0 0 0 10 11 2 0 0 0 0 9 24 1 0 0 0 0 10 2 1 0 0 0 0 4 25 1 1 0 0 0 M END > 4 > >64 > 0.32 > 13 > 11 > >64 > 0.078 > 141 > 1.65 > 0.33 $$$$ 105 -ISIS- 06261213312D 27 30 0 0 1 0 0 0 0 0999 V2000 8.1877 -5.0946 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 8.2522 -3.7615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7358 -4.4047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7000 -6.6000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5250 -6.6000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7818 -5.8158 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.1125 -5.3291 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4474 -5.8158 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.8583 -5.2249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0235 -4.0541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9808 -4.8771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6712 -5.3237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.4047 -4.9485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4435 -4.1221 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7524 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1167 -5.3583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8292 -4.9416 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 9.7458 -2.8541 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 -7.3124 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5850 -5.2731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1339 -4.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7172 -3.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9109 -4.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1417 -5.6333 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2792 -7.3124 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 -8.0249 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.4376 -8.7374 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 6 1 1 1 0 0 0 1 11 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 17 1 0 0 0 0 10 11 2 0 0 0 0 9 24 1 0 0 0 0 10 2 1 0 0 0 0 11 12 1 0 0 0 0 2 3 2 0 0 0 0 12 13 2 0 0 0 0 3 1 1 0 0 0 0 13 14 1 0 0 0 0 5 6 1 0 0 0 0 14 15 2 0 0 0 0 15 10 1 0 0 0 0 6 7 1 0 0 0 0 13 16 1 0 0 0 0 7 8 1 0 0 0 0 16 17 1 0 0 0 0 8 4 1 0 0 0 0 15 18 1 0 0 0 0 4 5 1 0 0 0 0 5 19 1 6 0 0 0 17 20 1 0 0 0 0 8 9 1 1 0 0 0 25 26 2 0 0 0 0 26 27 2 0 0 0 0 4 25 1 0 0 0 0 M CHG 2 26 1 27 -1 M STY 1 1 DAT M SLB 1 1 1 M SAL 1 1 4 M SDT 1 STEREO M SDD 1 5.1300 -9.4200 DA ALL 1 a 9 M SED 1 1:1 M END > 4 > >64 > 0.11 > 36 > 8 > >64 > 2.83 > 0.43 $$$$