53383128 -OEChem-04192412223D 59 63 0 1 0 0 0 0 0999 V2000 -1.2244 -0.2145 -1.8076 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -1.2698 -0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 -0.4450 -0.4586 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2515 0.3986 0.4553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 2.0656 0.2020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1670 -4.5432 1.4173 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0958 -0.4095 -1.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5184 1.0303 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3058 -1.2787 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3732 1.6412 -0.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1593 -0.6640 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5768 0.7642 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9200 -0.4609 0.5824 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7381 -0.3437 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 -1.8931 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1591 1.7718 0.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4346 -0.1294 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 2.5748 0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 0.8139 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 -2.1954 1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9610 -2.9144 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 2.3483 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 3.9370 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 0.3045 -0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 3.7055 1.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 -3.5240 2.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5847 -4.2110 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 4.5012 1.4612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -0.7215 0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5621 0.8500 -1.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 -1.2020 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8057 0.3696 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4266 -0.6564 -1.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6295 -0.8284 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0966 1.0380 -2.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6381 1.6622 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9780 -2.2795 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9294 -1.4077 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7169 2.6354 -1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 1.7816 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6084 -0.6719 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0538 -1.2788 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1273 1.1961 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2633 0.7507 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4249 -0.5040 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 -0.1596 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5777 -1.4268 2.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -2.7631 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9478 1.7905 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1101 4.5673 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0025 4.1407 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1596 -3.8125 3.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8874 -5.0437 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 5.5574 1.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 -1.1523 1.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 1.6475 -2.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2878 -2.0002 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2904 0.7938 -2.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3950 -1.0304 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 17 2 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 18 1 0 0 0 0 5 19 2 0 0 0 0 6 26 2 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 46 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 20 47 1 0 0 0 0 21 27 2 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 33 2 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 53383128 > 1 > 1 43 36 9 18 40 28 24 16 27 44 8 35 33 29 32 39 21 26 3 7 25 19 10 22 23 31 34 4 17 37 30 6 20 11 38 42 13 15 5 41 12 14 2 > 42 1 -0.57 13 0.5 14 0.57 15 -0.14 16 0.12 17 0.63 18 0.18 19 0.36 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 0.16 27 0.16 28 -0.15 29 -0.15 3 -0.73 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.48 45 0.37 47 0.15 48 0.15 49 0.15 5 -0.63 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.3 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 6 16 18 22 23 25 28 rings 6 24 29 30 31 32 33 rings 6 4 5 16 17 18 19 rings 6 6 15 20 21 26 27 rings 6 7 8 9 10 11 12 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FD800000001 > 99.4278 > 50.778 > 10010297 198 17835258748408796539 10162869 55 8358247152539959273 10165383 225 18113056030554712927 10190108 129 18336276669766636081 10675989 125 18409163290754433496 10906281 52 18200613465705583340 10930396 42 18194088960023408608 11135609 187 18260267417578143086 11421498 54 18337106744630380265 11445158 3 17318218013647087545 11578080 2 17899987328596086932 11763715 3 16382542079500963034 12058002 1 18049477848303933412 12160290 23 16955887301445602643 12166972 35 18334861635948903549 12293681 160 18410577271044201448 12553582 1 18269573752973585442 12788726 201 18341615867817594162 13149001 5 18194680590813259442 13911987 19 18334590030801062079 14028597 1 18264201418373829658 140371 6 18341059600981309588 14400156 260 17982182119305188193 15183329 4 18272934907910598045 15351339 4 18335694980100489651 15420108 30 17115508438272614008 15439362 3 18196086870760929001 15629462 23 18271260326037290347 15775530 1 17833267906033006890 16087824 20 17985833636508923617 16090146 7 17970090918857036782 16628084 112 18265056817151182878 16992727 255 18264210214494115589 19311894 1 18130503132751985199 20465049 17 18412258467742255071 20775438 99 17481114105944547111 20832881 197 18413668028220985869 22440779 20 16810984849779543418 23536364 44 18341889632927803285 23559900 14 18268991058997787272 24893992 56 18412543220396236437 25223398 141 17678184995704069571 266924 1 18194117404557502818 283562 15 18340209562101543696 3027735 51 18200320892491090742 3178227 256 18335428976080886211 340366 18 17560514126979197573 3729539 64 18335138674493279190 4058900 60 17968942972666694875 4258327 124 17241914132057088046 5171179 24 17980762954562307691 5265222 85 17969234489203234006 57035037 87 15841547470609193208 57527295 17 18125717044213388252 > 647.46 12.56 5.15 1.88 2.05 0.18 -0.01 -0.34 9.89 0.24 -4.45 -0.37 -0.19 -0.2 > 1422.187 > 342 > 2 5 10 $$$$