1AM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 15 15 0 0 0 0 0 0 0 0999 V2000 1.2181 -0.0523 -0.1275 C 0 0 0 0 0 0.6821 -1.4549 0.2303 C 0 0 0 0 0 -0.7879 -1.3609 -0.2072 C 0 0 0 0 0 -1.1174 0.0110 0.2030 N 0 0 0 0 0 -0.0006 0.8494 0.0259 C 0 0 0 0 0 -0.0109 2.2058 0.0056 C 0 0 0 0 0 1.5502 -0.0288 -1.1796 H 0 0 0 0 0 2.0578 0.2746 0.5024 H 0 0 0 0 0 0.7266 -1.6139 1.3191 H 0 0 0 0 0 1.2249 -2.2690 -0.2718 H 0 0 0 0 0 -1.4411 -2.0858 0.3012 H 0 0 0 0 0 -0.8756 -1.5095 -1.3025 H 0 0 0 0 0 -2.0138 0.3877 -0.0937 H 0 0 0 0 0 -0.9395 2.7740 0.0990 H 0 0 0 0 0 0.9258 2.7554 -0.0918 H 0 0 0 0 0 7 1 1 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 8 1 0 0 0 10 2 1 0 0 0 3 2 1 0 0 0 2 9 1 0 0 0 12 3 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 13 4 1 0 0 0 5 4 1 0 0 0 6 5 2 0 0 0 15 6 1 0 0 0 6 14 1 0 0 0 M END $$$$ 1IM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 15 15 0 0 0 0 0 0 0 0999 V2000 1.1874 -0.1397 -0.1596 C 0 0 0 0 0 0.6390 -1.5363 0.1926 C 0 0 0 0 0 -0.8719 -1.3788 -0.1034 C 0 0 0 0 0 -1.1794 0.0649 0.0402 N 0 0 0 0 0 -0.0602 0.7196 0.0039 C 0 0 0 0 0 -0.0023 2.2177 0.0689 C 0 0 0 0 0 1.5324 -0.0781 -1.2089 H 0 0 0 0 0 2.0190 0.1947 0.4810 H 0 0 0 0 0 0.7869 -1.7317 1.2668 H 0 0 0 0 0 1.1087 -2.3522 -0.3765 H 0 0 0 0 0 -1.5152 -1.9620 0.5723 H 0 0 0 0 0 -1.1216 -1.6733 -1.1388 H 0 0 0 0 0 0.6061 2.5401 0.9304 H 0 0 0 0 0 0.4808 2.6187 -0.8384 H 0 0 0 0 0 -1.0148 2.6338 0.1575 H 0 0 0 0 0 7 1 1 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 8 1 0 0 0 10 2 1 0 0 0 3 2 1 0 0 0 2 9 1 0 0 0 12 3 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 5 4 1 0 0 0 5 6 1 0 0 0 14 6 1 0 0 0 6 15 1 0 0 0 6 13 1 0 0 0 M END $$$$ 2AM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8028 -0.4236 -0.0082 C 0 0 0 0 0 1.2253 0.9841 0.0207 C 0 0 0 0 0 0.0870 1.7527 -0.0027 C 0 0 0 0 0 -1.0692 0.9884 -0.1032 N 0 0 0 0 0 -0.7188 -0.3718 -0.0314 C 0 0 0 0 0 -1.5412 -1.4455 0.0131 C 0 0 0 0 0 -2.6299 -1.3560 -0.0051 H 0 0 0 0 0 -1.0821 -2.4345 0.0703 H 0 0 0 0 0 1.4785 -1.4584 -0.0203 O 0 0 0 0 0 2.2510 1.3461 0.0374 H 0 0 0 0 0 0.0058 2.8407 0.0203 H 0 0 0 0 0 -1.9809 1.3406 0.1615 H 0 0 0 0 0 5 1 1 0 0 0 9 1 2 0 0 0 1 2 1 0 0 0 3 2 2 0 0 0 2 10 1 0 0 0 4 3 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 7 6 1 0 0 0 6 8 1 0 0 0 M END $$$$ 2IM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 12 12 0 0 0 0 0 0 0 0999 V2000 0.8794 -0.1337 0.0008 C 0 0 0 0 0 0.5086 -1.5798 0.0003 C 0 0 0 0 0 -0.8476 -1.5942 -0.0006 C 0 0 0 0 0 -1.4617 -0.2585 -0.0008 N 0 0 0 0 0 -0.4804 0.5940 -0.0001 C 0 0 0 0 0 -0.6212 2.0781 0.0001 C 0 0 0 0 0 -1.6834 2.3559 -0.0006 H 0 0 0 0 0 -0.1223 2.5041 0.8858 H 0 0 0 0 0 -0.1211 2.5043 -0.8849 H 0 0 0 0 0 1.9860 0.3966 0.0016 O 0 0 0 0 0 1.2018 -2.4189 0.0007 H 0 0 0 0 0 -1.5186 -2.4540 -0.0012 H 0 0 0 0 0 5 1 1 0 0 0 2 1 1 0 0 0 1 10 2 0 0 0 3 2 2 0 0 0 2 11 1 0 0 0 12 3 1 0 0 0 4 3 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 9 6 1 0 0 0 7 6 1 0 0 0 6 8 1 0 0 0 M END $$$$ 3AM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2593 -0.6514 0.0000 C 0 0 0 0 0 1.2742 0.7115 0.0000 C 0 0 0 0 0 -0.1366 1.2071 0.0000 C 0 0 0 0 0 -0.9205 0.0493 0.0000 N 0 0 0 0 0 -0.1403 -1.1117 0.0000 C 0 0 0 0 0 -0.5806 -2.3971 0.0000 C 0 0 0 0 0 -1.6443 -2.6445 0.0000 H 0 0 0 0 0 0.1471 -3.2096 0.0000 H 0 0 0 0 0 2.1346 1.3802 0.0000 H 0 0 0 0 0 -0.5559 2.3633 0.0000 O 0 0 0 0 0 -1.9334 0.0788 0.0000 H 0 0 0 0 0 2.1119 -1.3320 0.0000 H 0 0 0 0 0 1 2 1 0 0 0 1 5 2 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 9 1 0 0 0 3 4 1 0 0 0 3 10 2 0 0 0 4 5 1 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 M END $$$$ 3IM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 12 12 0 0 0 0 0 0 0 0999 V2000 1.2919 -0.5088 0.0000 C 0 0 0 0 0 1.2650 0.8449 0.0000 C 0 0 0 0 0 -0.2006 1.2268 0.0000 C 0 0 0 0 0 -1.0112 0.0122 0.0000 N 0 0 0 0 0 -0.1498 -0.9676 0.0000 C 0 0 0 0 0 -0.5396 -2.4091 0.0000 C 0 0 0 0 0 -1.6323 -2.5105 0.0000 H 0 0 0 0 0 -0.1180 -2.9108 0.8875 H 0 0 0 0 0 -0.1180 -2.9108 -0.8875 H 0 0 0 0 0 2.0848 1.5626 0.0000 H 0 0 0 0 0 -0.6688 2.3512 0.0000 O 0 0 0 0 0 2.1605 -1.1704 0.0000 H 0 0 0 0 0 1 2 2 0 0 0 1 5 1 0 0 0 1 12 1 0 0 0 2 3 1 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 11 2 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 9 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 M END $$$$ 4AM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.1007 1.1019 0.0910 N 0 0 0 0 0 -1.4359 0.6823 -0.0507 C 0 0 0 0 0 -1.4359 -0.6823 -0.0507 C 0 0 0 0 0 -0.1007 -1.1019 0.0910 N 0 0 0 0 0 0.7638 0.0000 0.0287 C 0 0 0 0 0 2.1295 0.0000 -0.0633 C 0 0 0 0 0 2.6783 -0.9406 -0.0783 H 0 0 0 0 0 2.6783 0.9406 -0.0783 H 0 0 0 0 0 0.2220 -2.0261 -0.1648 H 0 0 0 0 0 0.2220 2.0261 -0.1648 H 0 0 0 0 0 -2.2672 1.3811 -0.0503 H 0 0 0 0 0 -2.2672 -1.3811 -0.0503 H 0 0 0 0 0 10 1 1 0 0 0 2 1 1 0 0 0 5 1 1 0 0 0 2 3 2 0 0 0 2 11 1 0 0 0 3 12 1 0 0 0 3 4 1 0 0 0 9 4 1 0 0 0 5 4 2 0 0 0 6 5 1 0 0 0 7 6 1 0 0 0 8 6 1 0 0 0 M END $$$$ 4IM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 12 12 0 0 0 0 0 0 0 0999 V2000 1.0537 0.1737 -0.0002 N 0 0 0 0 0 0.6429 1.4946 0.0003 C 0 0 0 0 0 -0.7460 1.4331 0.0000 C 0 0 0 0 0 -1.1759 0.1167 -0.0007 N 0 0 0 0 0 -0.0649 -0.6284 -0.0008 C 0 0 0 0 0 -0.0108 -2.1247 -0.0001 C 0 0 0 0 0 -1.0418 -2.5019 -0.0109 H 0 0 0 0 0 0.5145 -2.5132 -0.8880 H 0 0 0 0 0 2.0145 -0.1488 -0.0002 H 0 0 0 0 0 1.3447 2.3248 0.0006 H 0 0 0 0 0 -1.4497 2.2629 0.0001 H 0 0 0 0 0 0.4955 -2.5131 0.8988 H 0 0 0 0 0 5 1 1 0 0 0 9 1 1 0 0 0 1 2 1 0 0 0 3 2 2 0 0 0 2 10 1 0 0 0 4 3 1 0 0 0 3 11 1 0 0 0 5 4 2 0 0 0 5 6 1 0 0 0 8 6 1 0 0 0 7 6 1 0 0 0 6 12 1 0 0 0 M END $$$$ 5AM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.2561 0.2203 0.0000 C 0 0 0 0 0 -1.2251 -1.1535 0.0000 C 0 0 0 0 0 0.0334 -1.8648 0.0000 C 0 0 0 0 0 1.1862 -1.1200 0.0000 C 0 0 0 0 0 1.1429 0.2551 0.0000 N 0 0 0 0 0 -0.0390 1.0235 0.0000 C 0 0 0 0 0 -0.0126 2.3942 0.0000 C 0 0 0 0 0 0.9279 2.9503 0.0000 H 0 0 0 0 0 -0.9499 2.9498 0.0000 H 0 0 0 0 0 -2.2093 0.7563 0.0000 H 0 0 0 0 0 -2.1653 -1.7132 0.0000 H 0 0 0 0 0 2.1851 -1.5613 0.0000 H 0 0 0 0 0 0.0856 -2.9537 0.0000 H 0 0 0 0 0 2.0217 0.7615 0.0000 H 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 10 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 M END $$$$ 5IM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.2170 -0.1431 0.0000 C 0 0 0 0 0 -1.1630 1.2607 0.0000 C 0 0 0 0 0 0.0971 1.8793 0.0000 C 0 0 0 0 0 1.2414 1.0616 0.0000 C 0 0 0 0 0 1.1997 -0.2885 0.0000 N 0 0 0 0 0 -0.0186 -0.8860 0.0000 C 0 0 0 0 0 -0.0184 -2.3958 0.0000 C 0 0 0 0 0 0.5121 -2.7732 -0.8882 H 0 0 0 0 0 0.5121 -2.7732 0.8882 H 0 0 0 0 0 -1.0434 -2.7957 0.0000 H 0 0 0 0 0 -2.1798 -0.6630 0.0000 H 0 0 0 0 0 -2.0818 1.8549 0.0000 H 0 0 0 0 0 2.2416 1.5078 0.0000 H 0 0 0 0 0 0.1980 2.9682 0.0000 H 0 0 0 0 0 1 2 2 0 0 0 1 6 1 0 0 0 1 11 1 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 8 7 1 0 0 0 7 10 1 0 0 0 7 9 1 0 0 0 M END $$$$ 6AM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.9721 -0.0669 0.0000 N 0 0 0 0 0 -0.3412 -1.3184 0.0000 C 0 0 0 0 0 1.1214 -1.2537 0.0000 C 0 0 0 0 0 1.7336 -0.0334 0.0000 C 0 0 0 0 0 1.0235 1.1436 0.0000 N 0 0 0 0 0 -0.3759 1.1977 0.0000 C 0 0 0 0 0 -1.0725 2.3673 0.0000 C 0 0 0 0 0 -0.5464 3.3217 0.0000 H 0 0 0 0 0 -2.1617 2.3611 0.0000 H 0 0 0 0 0 -1.9880 -0.1059 0.0000 H 0 0 0 0 0 -1.0152 -2.3533 0.0000 O 0 0 0 0 0 2.8204 0.0780 0.0000 H 0 0 0 0 0 1.6917 -2.1810 0.0000 H 0 0 0 0 0 1.5181 2.0264 0.0000 H 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 10 1 0 0 0 2 3 1 0 0 0 2 11 2 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 M END $$$$ 6IM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 14 14 0 0 0 0 0 0 0 0999 V2000 0.9038 0.0505 0.0000 N 0 0 0 0 0 0.3318 1.3429 0.0000 C 0 0 0 0 0 -1.1195 1.2783 0.0000 C 0 0 0 0 0 -1.7545 0.0573 0.0000 C 0 0 0 0 0 -1.1125 -1.1706 0.0000 N 0 0 0 0 0 0.2036 -1.1288 0.0000 C 0 0 0 0 0 1.0084 -2.3987 0.0000 C 0 0 0 0 0 1.6527 -2.4505 0.8928 H 0 0 0 0 0 1.6527 -2.4505 -0.8928 H 0 0 0 0 0 1.9231 0.0333 0.0000 H 0 0 0 0 0 1.0508 2.3481 0.0000 O 0 0 0 0 0 -2.8473 0.0055 0.0000 H 0 0 0 0 0 -1.6784 2.2159 0.0000 H 0 0 0 0 0 0.3188 -3.2511 0.0000 H 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 10 1 0 0 0 2 3 1 0 0 0 2 11 2 0 0 0 3 4 2 0 0 0 3 13 1 0 0 0 4 5 1 0 0 0 4 12 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 9 7 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 M END $$$$ 7AM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0235 1.1436 0.0000 N 0 0 0 0 0 -1.7336 -0.0334 0.0000 C 0 0 0 0 0 -1.1214 -1.2537 0.0000 C 0 0 0 0 0 0.3412 -1.3184 0.0000 C 0 0 0 0 0 0.9721 -0.0669 0.0000 N 0 0 0 0 0 0.3759 1.1977 0.0000 C 0 0 0 0 0 1.0725 2.3673 0.0000 C 0 0 0 0 0 2.1617 2.3611 0.0000 H 0 0 0 0 0 -1.5181 2.0264 0.0000 H 0 0 0 0 0 1.0152 -2.3533 0.0000 O 0 0 0 0 0 -1.6917 -2.1810 0.0000 H 0 0 0 0 0 0.5464 3.3217 0.0000 H 0 0 0 0 0 -2.8204 0.0780 0.0000 H 0 0 0 0 0 1.9880 -0.1059 0.0000 H 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 9 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 1 0 0 0 4 10 2 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 M END $$$$ 7IM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.0415 -1.0495 -0.0001 N 0 0 0 0 0 -1.7425 0.1404 0.0000 C 0 0 0 0 0 -1.0544 1.3201 -0.0001 C 0 0 0 0 0 0.4156 1.3194 -0.0003 C 0 0 0 0 0 1.0585 0.0482 -0.0007 N 0 0 0 0 0 0.3380 -1.0443 -0.0005 C 0 0 0 0 0 1.0012 -2.3966 0.0005 C 0 0 0 0 0 0.7172 -2.9685 0.8990 H 0 0 0 0 0 -1.5370 -1.9338 -0.0003 H 0 0 0 0 0 1.0850 2.3573 -0.0000 O 0 0 0 0 0 -1.5835 2.2746 -0.0001 H 0 0 0 0 0 0.7038 -2.9772 -0.8881 H 0 0 0 0 0 2.0877 -2.2515 -0.0081 H 0 0 0 0 0 -2.8318 0.0668 0.0002 H 0 0 0 0 0 6 1 1 0 0 0 9 1 1 0 0 0 1 2 1 0 0 0 3 2 2 0 0 0 2 14 1 0 0 0 4 3 1 0 0 0 3 11 1 0 0 0 5 4 1 0 0 0 4 10 2 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 12 7 1 0 0 0 13 7 1 0 0 0 7 8 1 0 0 0 M END $$$$ 8AM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.7587 0.6638 0.0000 C 0 0 0 0 0 -1.3793 -0.5693 0.0000 N 0 0 0 0 0 -0.7172 -1.8091 0.0000 C 0 0 0 0 0 0.6404 -1.8248 0.0000 C 0 0 0 0 0 1.3487 -0.6309 0.0000 N 0 0 0 0 0 0.7473 0.6328 0.0000 C 0 0 0 0 0 1.4374 1.8066 0.0000 C 0 0 0 0 0 2.5300 1.8254 0.0000 H 0 0 0 0 0 -1.4047 1.7154 0.0000 O 0 0 0 0 0 -1.3256 -2.7104 0.0000 H 0 0 0 0 0 0.8762 2.7391 0.0000 H 0 0 0 0 0 -2.3943 -0.5305 0.0000 H 0 0 0 0 0 2.3612 -0.6657 0.0000 H 0 0 0 0 0 1.2144 -2.7499 0.0000 H 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 9 2 0 0 0 2 3 1 0 0 0 2 12 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 1 0 0 0 5 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 M END $$$$ 8IM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 14 14 0 0 0 0 0 0 0 0999 V2000 -0.8133 -0.5123 0.0000 C 0 0 0 0 0 -1.2863 0.8036 0.0000 N 0 0 0 0 0 -0.4775 1.9109 0.0000 C 0 0 0 0 0 0.8875 1.7251 0.0000 C 0 0 0 0 0 1.4553 0.4722 0.0000 N 0 0 0 0 0 0.6581 -0.5915 0.0000 C 0 0 0 0 0 1.2556 -1.9669 0.0000 C 0 0 0 0 0 2.3506 -1.8918 0.0000 H 0 0 0 0 0 -1.5893 -1.4817 0.0000 O 0 0 0 0 0 -0.9604 2.8895 0.0000 H 0 0 0 0 0 0.9098 -2.5278 -0.8833 H 0 0 0 0 0 0.9098 -2.5278 0.8833 H 0 0 0 0 0 -2.3005 0.8987 0.0000 H 0 0 0 0 0 1.5649 2.5802 0.0000 H 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 9 2 0 0 0 2 3 1 0 0 0 2 13 1 0 0 0 3 4 2 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 14 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 11 7 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 M END $$$$ 9AM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 14 14 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.1691 -0.6355 N 0 0 0 0 0 0.0000 1.1691 -0.6355 N 0 0 0 0 0 0.0000 -1.2451 0.7454 C 0 0 0 0 0 0.0000 1.2451 0.7454 C 0 0 0 0 0 0.0000 0.0000 -1.4065 C 0 0 0 0 0 0.0000 0.0000 1.3742 N 0 0 0 0 0 0.0000 0.0000 -2.7623 C 0 0 0 0 0 0.0000 0.0000 2.3894 H 0 0 0 0 0 0.0000 -2.3040 1.3630 O 0 0 0 0 0 0.0000 2.3040 1.3630 O 0 0 0 0 0 0.0000 -0.9398 -3.3133 H 0 0 0 0 0 0.0000 0.9398 -3.3133 H 0 0 0 0 0 0.0000 -2.0645 -1.1122 H 0 0 0 0 0 0.0000 2.0645 -1.1122 H 0 0 0 0 0 5 1 1 0 0 0 13 1 1 0 0 0 1 3 1 0 0 0 5 2 1 0 0 0 14 2 1 0 0 0 2 4 1 0 0 0 3 9 2 0 0 0 3 6 1 0 0 0 4 10 2 0 0 0 4 6 1 0 0 0 7 5 2 0 0 0 6 8 1 0 0 0 11 7 1 0 0 0 12 7 1 0 0 0 M END $$$$ 9IM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 14 14 0 0 0 0 0 0 0 0999 V2000 1.1599 0.5195 0.0000 N 0 0 0 0 0 1.1660 -0.8795 0.0000 C 0 0 0 0 0 -0.1182 -1.3880 0.0000 N 0 0 0 0 0 -1.3233 -0.6464 0.0000 C 0 0 0 0 0 -1.2001 0.7575 0.0000 N 0 0 0 0 0 0.0000 1.2690 0.0000 C 0 0 0 0 0 0.1869 2.7594 0.0000 C 0 0 0 0 0 0.7525 3.0719 -0.8927 H 0 0 0 0 0 0.7525 3.0719 0.8927 H 0 0 0 0 0 -0.2073 -2.4016 0.0000 H 0 0 0 0 0 2.1928 -1.5468 0.0000 O 0 0 0 0 0 -2.3980 -1.2267 0.0000 O 0 0 0 0 0 -0.7974 3.2409 0.0000 H 0 0 0 0 0 2.0723 0.9654 0.0000 H 0 0 0 0 0 1 2 1 0 0 0 1 6 1 0 0 0 1 14 1 0 0 0 2 3 1 0 0 0 2 11 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 12 2 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 8 7 1 0 0 0 7 13 1 0 0 0 7 9 1 0 0 0 M END $$$$ 10AM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 16 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 1.2404 C 0 0 0 0 0 0.3421 1.1458 0.5048 N 0 0 0 0 0 -0.1707 1.5018 -0.7584 C 0 0 0 0 0 -0.2040 0.6971 -1.8588 C 0 0 0 0 0 0.2040 -0.6971 -1.8588 C 0 0 0 0 0 0.1707 -1.5018 -0.7584 C 0 0 0 0 0 -0.3421 -1.1458 0.5048 N 0 0 0 0 0 0.0000 0.0000 2.6024 C 0 0 0 0 0 0.4767 1.9406 1.1212 H 0 0 0 0 0 -0.4585 2.5542 -0.8454 H 0 0 0 0 0 -0.5503 1.1494 -2.7923 H 0 0 0 0 0 0.5503 -1.1494 -2.7923 H 0 0 0 0 0 0.4585 -2.5542 -0.8454 H 0 0 0 0 0 -0.4767 -1.9406 1.1212 H 0 0 0 0 0 0.1932 0.9176 3.1582 H 0 0 0 0 0 -0.1932 -0.9176 3.1582 H 0 0 0 0 0 2 1 1 0 0 0 7 1 1 0 0 0 1 8 2 0 0 0 3 2 1 0 0 0 2 9 1 0 0 0 4 3 2 0 0 0 10 3 1 0 0 0 11 4 1 0 0 0 4 5 1 0 0 0 12 5 1 0 0 0 5 6 2 0 0 0 13 6 1 0 0 0 6 7 1 0 0 0 7 14 1 0 0 0 8 15 1 0 0 0 8 16 1 0 0 0 M END $$$$ 10IM MP2/AUG-cc-pVDZ optimized OpenBabel0803D 16 16 0 0 0 0 0 0 0 0999 V2000 0.1973 1.0606 0.0806 C 0 0 0 0 0 1.3099 0.4378 -0.1234 N 0 0 0 0 0 1.4648 -0.9107 0.2223 C 0 0 0 0 0 0.5462 -1.9098 0.0164 C 0 0 0 0 0 -0.8189 -1.6772 -0.4212 C 0 0 0 0 0 -1.5052 -0.5477 -0.0859 C 0 0 0 0 0 -0.9175 0.4450 0.7627 N 0 0 0 0 0 0.0209 2.4903 -0.3559 C 0 0 0 0 0 2.4855 -1.1747 0.5163 H 0 0 0 0 0 0.8935 -2.9432 0.1246 H 0 0 0 0 0 -1.3313 -2.4285 -1.0295 H 0 0 0 0 0 -2.5248 -0.3692 -0.4470 H 0 0 0 0 0 -1.6095 1.1540 1.0030 H 0 0 0 0 0 -0.2642 3.1154 0.5085 H 0 0 0 0 0 0.9574 2.8686 -0.7840 H 0 0 0 0 0 -0.7847 2.5643 -1.1048 H 0 0 0 0 0 8 1 1 0 0 0 2 1 2 0 0 0 1 7 1 0 0 0 2 3 1 0 0 0 4 3 2 0 0 0 3 9 1 0 0 0 5 4 1 0 0 0 4 10 1 0 0 0 11 5 1 0 0 0 5 6 2 0 0 0 12 6 1 0 0 0 6 7 1 0 0 0 7 13 1 0 0 0 16 8 1 0 0 0 15 8 1 0 0 0 8 14 1 0 0 0 M END