71295838 -OEChem-03282408533D 59 62 0 1 0 0 0 0 0999 V2000 4.6339 1.2403 2.5105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -2.2443 1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6532 1.7640 1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 1.2983 -1.0061 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1305 0.9029 0.1071 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0192 -2.9555 -0.7004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5623 1.5621 0.4268 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0447 0.2262 1.0431 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0766 -0.0026 -1.1782 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8525 -0.7906 -0.1034 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0824 1.8071 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5828 0.0489 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 0.2901 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 2.3478 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1863 -2.0587 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2894 -0.6989 -1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 1.0057 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0594 3.6432 -1.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 0.1316 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6923 -0.6550 -1.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 0.1624 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4228 -4.2609 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 1.4923 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2456 -0.9427 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8128 1.3811 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7045 -0.9601 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3037 0.4363 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 -4.1707 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1684 2.4006 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 0.0009 1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2819 -0.4113 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8335 -1.0750 -0.5138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9211 1.7381 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7942 2.8270 0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 0.5924 0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 -0.6830 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 2.0344 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2335 2.5446 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0330 -1.3639 -2.3841 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7723 4.1006 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 3.4860 -1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 4.3687 -2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -1.2981 -1.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3366 -2.7032 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5704 1.2623 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7966 -4.7007 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7475 -4.8866 -1.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0007 2.1548 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9677 1.9810 -1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 -1.8918 0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2560 2.3743 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1468 1.0130 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2427 -1.4993 -0.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8468 -1.5246 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3975 0.3736 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0240 0.8388 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -3.5225 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4849 -3.7691 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5276 -5.1640 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 45 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 2 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 22 28 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 M END > 71295838 > 1 > 1 2 6 5 4 3 > 28 1 -0.68 10 0.06 11 0.3 12 -0.03 13 0.28 14 0.27 15 0.57 16 -0.15 17 0.62 19 0.01 2 -0.57 20 -0.15 21 -0.14 22 0.3 23 0.14 24 -0.29 26 0.14 3 -0.57 39 0.15 4 -0.81 43 0.15 44 0.37 45 0.4 5 -0.47 50 0.15 6 -0.73 7 0.27 9 0.41 > 7.6 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 6 21 23 24 25 26 27 rings 6 5 12 16 17 19 20 rings 8 4 5 7 8 9 10 11 12 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 043FE35E00000001 > 57.2164 > 45.676 > 10064457 181 18268700774731922626 10554248 39 18338516332224061805 12596602 18 17203327832279649803 12633257 1 17748821938433270891 13140716 1 17914886776108928241 13224815 77 16773794788593725765 13533116 47 18198346161402844347 13583140 156 18340474622071854141 14790565 3 18122074357901269949 14863182 85 18411140221282608450 14955137 171 18411700955143629390 15238133 3 18342460378035629456 15250474 111 18339920532799910599 17492 89 18267028258949082235 17844677 252 17749113284047291469 18681886 176 18335988666112437924 1979834 28 18411696547906018187 20511986 3 17417226781355074701 20645477 70 18334301929170004551 20739085 24 18336821975582519478 21304303 94 18196400137184915326 21421861 104 18269551654707789459 21756936 100 17978798140273940772 21859007 373 17388530507581848109 22149856 69 18269293352123938259 2255824 54 18336275578158516924 23559900 14 18265062344853318151 239999 70 18340218422276249087 338550 245 18410855490372800943 3421961 26 18195808466273890983 34934 24 17632003234624070349 394222 165 17897170328308275816 427121 178 17917986209462198002 4340502 62 18413668024015572739 465052 167 17676204676076478242 59755656 520 17973169723197950660 6443956 14 18120098273439350239 8272917 22 18334021587721801357 > 543.68 10.61 3.95 1.65 17.39 3.91 0.2 -4 4.1 -3.7 -1.43 -1.89 -0.68 -0.51 > 1159.713 > 299.9 > 2 5 10 $$$$