51869893 -OEChem-04252411323D 49 53 0 1 0 0 0 0 0999 V2000 -1.5895 -0.1668 2.8750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2960 -0.0555 0.9537 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -1.1502 1.4504 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1892 -0.6144 -0.4832 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9640 -0.5119 1.3430 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9768 0.1114 1.6178 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2204 1.6068 1.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0911 -0.5441 0.8255 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3891 2.4316 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 -1.6445 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -1.2973 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 -0.1885 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 -0.3703 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 -0.6699 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -0.6261 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8039 -0.4367 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6581 2.6133 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2759 3.0119 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1845 -2.3441 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9666 -1.6616 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2689 -0.8462 0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8868 -0.7647 -2.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7736 -2.6988 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1772 -2.3646 -1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 3.3754 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4316 3.7740 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 3.9558 -1.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9530 -0.9820 -0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2746 -0.9421 -2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9047 -0.3991 2.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 2.0212 2.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 1.7213 2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 -0.0535 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2883 -1.2210 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1901 -0.5024 2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 -0.3605 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5356 2.1723 0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7182 2.8813 0.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6455 -2.6022 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 -1.4063 -2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7980 -0.8772 1.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3706 -0.7355 -3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7138 -3.2449 -0.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6591 -2.6539 -2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 3.5175 -1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4352 4.2261 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8217 4.5493 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0311 -1.1207 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8283 -1.0498 -2.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 2 33 1 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 34 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 2 0 0 0 0 11 20 2 0 0 0 0 12 13 1 0 0 0 0 13 16 2 0 0 0 0 14 15 1 0 0 0 0 14 21 2 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 36 1 0 0 0 0 17 25 1 0 0 0 0 17 37 1 0 0 0 0 18 26 2 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 1 0 0 0 0 20 40 1 0 0 0 0 21 28 1 0 0 0 0 21 41 1 0 0 0 0 22 29 1 0 0 0 0 22 42 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 27 2 0 0 0 0 25 45 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 51869893 > 0.8 > 1 38 41 35 47 46 4 7 44 45 24 52 32 22 42 37 36 49 51 39 40 26 13 43 33 16 48 17 3 31 50 18 28 12 14 20 21 29 8 27 34 15 30 19 11 6 10 9 5 23 25 2 > 45 1 -0.57 10 -0.15 11 0.23 12 0.71 13 -0.24 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.03 33 0.37 34 0.27 35 0.27 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 6 0.48 7 0.14 8 0.01 9 -0.14 > 6 > 11 1 1 acceptor 1 2 donor 1 3 donor 1 5 cation 1 5 donor 3 3 4 8 cation 5 3 4 8 10 11 rings 5 5 13 14 15 16 rings 6 10 11 19 20 23 24 rings 6 14 15 21 22 28 29 rings 6 9 17 18 25 26 27 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 031778C500000001 > 56.7197 > 56.022 > 10930396 42 18191277487411236018 11445158 3 17465433833208007107 11497681 19 17773889602027314518 11720765 8 18334293184464246140 11763715 3 17346056505753199536 1200032 147 13335017128101537511 12166972 35 18201718448799960591 12373685 5 10663818526262038273 12717326 69 14117508878922954237 12788726 201 17680713618801602552 133893 2 18194430950366710592 13692115 46 17268661731565809836 13757389 114 17764325941760686428 14068700 675 18059576845456756592 14114206 34 17532099293095181857 14347329 18 15502372305880254717 14556957 393 17826263751488193348 14674994 50 17983866574976389609 15021287 119 18341065029877890857 15392192 29 18057066668885258842 16989378 47 18129683983345460774 1813 80 18343027644752585814 18222031 100 18273217465430297338 18365409 1 17769382617438707121 19438510 23 12396595052127318854 20775438 99 18121765390654748815 2132832 1 18272660025624621977 21365058 113 18333454231263842621 23559900 14 18338513153278219571 3004659 81 17918274268328516943 340366 18 18341323487613483711 34797466 226 18042396006533482335 376196 1 17393036652959507265 4017518 198 17983308312087783252 4066623 53 17894623743282381124 4280585 95 18335419028852264778 437795 70 18192417594595418965 44802255 64 16960162254621687756 46194498 28 18334289911556150653 5081480 168 18114472205721156765 513532 50 17677326250661441252 57035037 87 16081369696619418932 57527293 21 17911255931780728666 5969126 39 18337671885423070486 6823239 73 16950560021468974085 > 571.01 14.71 4.11 2.21 18.69 5.27 -0.16 -15.01 6.82 -7.35 2.23 0.49 -0.12 -0.11 > 1277.515 > 301 > 2 5 10 $$$$