941651 -OEChem-04252421143D 59 62 0 0 0 0 0 0 0999 V2000 -0.9833 3.3960 -0.9945 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0089 0.5440 1.6636 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 4.8204 -1.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3298 2.6856 -2.2207 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7574 -1.9623 0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5718 -2.2600 -0.1375 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2497 3.1641 0.1611 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -1.7290 -0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5845 -2.9480 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7442 -1.2758 -0.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0473 -2.4940 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3627 -2.3963 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4940 -1.3126 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9659 -1.8243 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9406 -1.7325 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9741 -0.8715 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6999 0.5660 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -1.4024 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5772 1.2930 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6129 1.2367 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3572 -0.8137 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 2.5894 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3334 2.6506 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7260 -2.4480 -1.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2393 3.2941 0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6721 -1.3010 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0385 -2.9208 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0093 -2.3512 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 1.7674 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 4.0362 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -2.6351 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7497 -0.9290 -1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2238 -3.0661 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 -3.9323 0.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8124 -0.2913 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1068 -1.1608 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6337 -3.2779 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 -1.5872 1.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2653 -3.3404 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0002 -2.5838 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7945 -1.1464 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6722 -0.4405 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3663 -1.6946 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0852 -0.8791 0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5874 -2.5827 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1186 -2.7953 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 0.7676 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9934 3.2238 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9972 -2.9044 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0753 4.3450 0.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4502 -0.8656 1.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3018 -3.7316 -1.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0305 -2.7193 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 1.1493 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6622 1.7520 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 1.3493 1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 5.0842 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 3.7463 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2113 3.9526 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 M END > 941651 > 0.8 > 1 4 50 9 31 46 49 47 39 11 41 19 5 15 55 52 28 44 23 51 10 27 54 29 34 48 25 18 6 35 26 24 30 3 2 42 53 21 16 33 14 37 38 13 17 36 20 22 32 56 40 12 8 45 43 7 > 38 1 1.45 10 0.27 11 0.27 12 0.27 13 0.14 14 0.27 15 -0.29 16 -0.06 17 0.03 18 0.03 19 0.1 2 -0.2 20 -0.15 21 0.1 22 -0.01 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.36 3 -0.65 30 0.36 4 -0.65 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.81 7 -0.85 8 0.27 9 0.27 > 6.4 > 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 17 19 20 22 23 25 rings 6 18 21 24 26 27 28 rings 6 2 16 17 18 19 21 rings 6 5 6 8 9 10 11 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 000E5E5300000001 > 82.4167 > 40.646 > 10688039 33 18408041810321361902 10815517 723 18339655425668875369 11135609 12 18335976536512786340 12156800 1 17981923806706842469 12166972 35 17822293530669511687 12422481 6 18201169792961723115 12645989 146 18343582953749048951 13540713 4 18129372697813364794 140371 6 18119255201149525520 14040221 97 18116703218046669140 14114206 34 17313111817201561681 14866123 147 18194405485389535363 150020 26 17759523661759223721 15081414 286 18264767847256125973 15419008 47 18040428919769735231 15420108 30 17406255008240405904 15927050 60 17761495789855539699 19319366 153 17041748795312512204 1979834 28 18053377979114006320 20739085 24 18049718822060996648 21049683 271 18265911331307581406 21641784 216 18189074065618276388 22182313 1 18129079192442944906 22889206 1 17482258719150921529 23559900 14 18190462847383429651 3103668 31 18189050902912825005 4144715 1 18117282673902021051 469060 322 17604150302958086924 508706 21 18266734692905625676 513532 50 17843134854719058916 5283268 108 18337669814774086866 56638632 10 16483280881441816672 > 598.4 12.59 5.98 1.36 5.07 6.15 0.08 -16.11 -0.96 3.23 0.48 0.01 0.52 2.12 > 1245.132 > 342.5 > 2 5 10 $$$$