1_2b_C2_reag_final.MOP C 0.0000000 0 0.000000 0 0.000000 0 0 0 0 -0.0727 C 1.3485457 1 0.000000 0 0.000000 0 1 0 0 -0.1997 C 1.4954708 1 122.235181 1 0.000000 0 2 1 0 0.0345 C 1.4967779 1 112.971057 1 -13.435246 1 3 2 1 -0.2369 C 1.3560273 1 121.712990 1 13.922148 1 4 3 2 -0.0318 N 1.4253224 1 120.066437 1 2.054882 1 5 4 3 0.1473 C 1.4902924 1 124.552058 1 -179.308459 1 1 2 3 -0.0772 C 1.4903868 1 124.448043 1 179.646247 1 5 4 3 -0.1241 C 1.4821021 1 115.037062 1 -165.164764 1 4 3 2 0.4648 C 1.4867937 1 123.593414 1 179.806992 1 2 1 3 0.4588 O 1.3679668 1 114.321659 1 -146.310469 1 9 4 3 -0.2636 O 1.2211162 1 126.791766 1 33.254426 1 9 4 3 -0.4192 O 1.3585888 1 113.308198 1 72.940370 1 10 2 1 -0.2518 O 1.2203839 1 126.948200 1 -108.759767 1 10 2 1 -0.4057 C 1.4239051 1 120.547421 1 -176.602103 1 11 9 4 0.0585 C 1.5167750 1 111.860709 1 85.205326 1 15 11 9 -0.1481 C 1.4309224 1 118.462118 1 175.031054 1 13 10 2 0.0693 C 1.5154733 1 106.774960 1 -171.256848 1 17 13 10 -0.1442 H 1.1103564 1 109.531397 1 -136.413223 1 3 2 1 0.0763 H 1.1112102 1 108.979911 1 108.032863 1 3 2 1 0.0735 H 0.9958620 1 114.077442 1 -158.367768 1 6 5 4 0.0659 H 1.0994456 1 111.327234 1 122.245691 1 7 1 2 0.0601 H 1.0994641 1 111.191136 1 -117.505015 1 7 1 2 0.0551 H 1.0983887 1 111.799892 1 2.255640 1 7 1 2 0.0634 H 1.0985171 1 111.251746 1 109.726052 1 8 5 4 0.0562 H 1.0989316 1 111.808038 1 -129.509673 1 8 5 4 0.0648 H 1.1086095 1 110.254125 1 -10.243170 1 8 5 4 0.0988 H 1.1045310 1 100.438396 1 -155.878328 1 15 11 9 0.0577 H 1.1133998 1 112.571758 1 -41.198595 1 15 11 9 0.0716 H 1.0971806 1 110.128781 1 169.922323 1 16 15 11 0.0521 H 1.0978830 1 111.965368 1 -70.519057 1 16 15 11 0.0558 H 1.0984372 1 111.995049 1 50.208727 1 16 15 11 0.0479 H 1.1103654 1 110.360947 1 -50.477764 1 17 13 10 0.0540 H 1.1058723 1 108.907793 1 67.607673 1 17 13 10 0.0423 H 1.1035400 1 109.323810 1 170.492893 1 18 17 13 0.0570 H 1.0968332 1 112.388582 1 -69.669490 1 18 17 13 0.0496 H 1.0988605 1 112.269055 1 51.594397 1 18 17 13 0.0722 C 4.6166542 1 140.534281 1 38.522059 1 12 9 4 -0.0093 C 1.5131971 1 98.412889 1 -82.196283 1 38 12 9 0.2762 N 1.4251855 1 107.435968 1 -80.959864 1 39 38 12 0.0701 C 1.4271005 1 108.945983 1 2.787707 1 40 39 38 -0.0428 C 1.4208091 1 109.506335 1 -2.689463 1 41 40 39 -0.1370 O 1.2168579 1 130.707443 1 99.149797 1 39 38 12 -0.3445 C 1.3866119 1 119.338839 1 -179.241620 1 42 41 40 -0.0176 C 1.3958128 1 118.723080 1 -0.213159 1 44 42 41 -0.1404 C 1.3916380 1 121.275473 1 0.078096 1 45 44 42 -0.0354 C 1.3863964 1 128.364303 1 178.034490 1 41 40 39 -0.1161 C 1.3494401 1 93.517577 1 44.220182 1 38 12 9 0.1992 C 1.4278980 1 123.999513 1 76.575499 1 48 38 12 -0.1109 C 1.4278530 1 122.976394 1 -103.278512 1 48 38 12 -0.1213 N 1.1601397 1 177.524438 1 -177.126560 1 49 48 38 -0.0267 N 1.1595035 1 178.719960 1 179.429266 1 50 48 38 -0.0065 H 0.9915170 1 126.009007 1 172.863699 1 40 39 38 0.1141 H 1.0948019 1 121.194352 1 -179.850383 1 44 42 41 0.1154 H 1.0952991 1 119.191494 1 -179.521144 1 45 44 42 0.1109 H 1.0962159 1 119.621528 1 -178.825230 1 46 45 44 0.1061 H 1.0949614 1 121.610535 1 -1.747457 1 47 41 40 0.1217 O 3.4674010 1 128.994028 1 154.406988 1 43 39 38 -0.3212 C 1.4084557 1 106.942650 1 133.297742 1 58 43 39 0.0526 C 1.5173802 1 108.089716 1 177.595914 1 59 58 43 -0.1227 H 0.9483323 1 9.089166 1 -138.909384 1 58 43 39 0.1987 H 1.1155840 1 109.584318 1 -61.508850 1 59 58 43 0.0303 H 1.1151479 1 110.637161 1 55.747886 1 59 58 43 0.0264 H 1.0971155 1 110.502117 1 178.904958 1 60 59 58 0.0378 H 1.0976565 1 111.885069 1 -61.117796 1 60 59 58 0.0471 H 1.0979258 1 111.791721 1 59.080258 1 60 59 58 0.0477 O 2.7770269 1 131.734011 1 -114.233599 1 12 9 4 -0.3457 C 1.4061629 1 103.039309 1 -101.226110 1 67 12 9 0.0703 C 1.5182163 1 108.403829 1 169.672173 1 68 67 12 -0.1251 H 0.9574975 1 5.672372 1 131.262736 1 67 12 9 0.2211 H 1.1105958 1 109.966437 1 -69.489957 1 68 67 12 0.0215 H 1.1139221 1 109.917263 1 48.157076 1 68 67 12 0.0134 H 1.0970908 1 110.574850 1 -175.083399 1 69 68 67 0.0351 H 1.0979377 1 112.039223 1 -54.914830 1 69 68 67 0.0494 H 1.0990288 1 111.467521 1 65.328672 1 69 68 67 0.0424 O 2.7714995 1 115.962235 1 -97.841343 1 14 10 2 -0.3532 C 1.4006454 1 113.386472 1 -128.058623 1 76 14 10 0.0693 C 1.5194675 1 113.575315 1 -63.929758 1 77 76 14 -0.1539 H 0.9594187 1 9.709382 1 175.521579 1 76 14 10 0.2179 H 1.1150859 1 109.839931 1 60.802887 1 77 76 14 0.0224 H 1.1038651 1 103.213789 1 174.944110 1 77 76 14 0.0440 H 1.0968419 1 110.688742 1 -176.866466 1 78 77 76 0.0414 H 1.0985482 1 111.790398 1 63.231825 1 78 77 76 0.0460 H 1.0976355 1 111.818445 1 -56.954841 1 78 77 76 0.0493