70151988 -OEChem-04192420083D 53 56 0 1 0 0 0 0 0999 V2000 2.6752 0.0419 -1.5303 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1860 -1.2420 -2.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 4.1060 -0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5626 -1.3706 0.1534 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -1.1827 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 2.3068 -1.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7212 0.3161 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2318 -0.5740 -0.2748 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9781 1.0499 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1560 -0.5787 2.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3089 -1.6313 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0038 0.0170 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -1.5153 1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0274 -1.4691 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2280 -2.1203 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4815 -1.5398 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1221 -3.3554 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6293 -2.1945 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 -4.0103 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -3.4299 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 1.1568 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5889 2.1405 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5187 1.0231 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5486 2.9904 1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 1.8731 1.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4933 2.8567 2.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 3.2422 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2420 3.0931 -2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 1.0277 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 0.0602 -1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7194 1.7404 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 1.6489 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5104 0.0438 2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3120 -1.1637 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5209 -1.6274 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9574 -2.6474 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 0.1504 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9737 0.1950 0.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 -1.3146 2.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0200 -2.5561 1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -1.4439 0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 -3.8252 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6187 -1.7692 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1878 -4.9730 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4174 -3.9413 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3158 0.2874 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8248 3.7768 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2173 1.7731 2.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7017 1.6610 -1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 3.5185 2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 2.0376 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 3.5707 -3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2140 3.5732 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 27 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 70151988 > 1 > 1 50 38 58 67 28 70 56 17 29 44 27 53 48 20 30 2 31 16 37 11 22 63 57 15 39 36 42 62 45 13 26 59 43 69 21 52 64 47 33 23 60 24 7 34 68 66 12 65 25 14 51 41 18 32 55 40 10 9 61 5 54 19 49 35 4 6 3 46 8 > 35 1 -0.2 11 0.27 12 0.27 13 0.27 14 0.54 15 0.09 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.1 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.57 28 0.06 3 -0.57 4 -0.81 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 50 0.15 6 -0.55 8 0.3 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 15 16 17 18 19 20 rings 6 21 22 23 24 25 26 rings 8 4 7 8 9 10 11 12 13 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 042E6F3400000001 > 84.6949 > 40.596 > 10382601 240 18342735269407282298 1100329 8 17328581718270952750 11370993 70 17914607499881244608 12156800 1 17393577226322311522 12403259 327 16734658891725831777 12422481 6 18197753606091951706 12633257 1 17532080777854633185 12788726 201 17687473364402058274 13140716 1 18124868221405718704 13583140 156 18410863161569662659 13965767 371 18196069248419592216 14178342 30 17981036741420724070 14725015 67 17758388583613368453 14790565 3 18192439795149808148 15420108 30 17845357981727019918 17980427 23 17559391354151190139 19311894 1 16751026402153674493 20691752 17 18338508772337581534 20739085 24 18118117198341743644 20764821 26 18122903122979837257 20775438 99 17688820425671141719 20905425 154 18268156361619805452 23558518 356 17693938900832067614 23559900 14 18187372025666045235 238918 7 18192684878287877144 352729 6 17114378698290618342 4409770 3 17616535055873110999 469060 322 18048853471997198295 474 4 18196655309386284923 56638632 10 17914582117436629528 57527358 35 15839865368485786276 5895379 119 16342601460643305842 > 553.39 8.1 5.33 1.88 7.73 0.98 -0.06 -3.27 -2.91 -4.23 0 -0.05 1.21 1.87 > 1177.588 > 308.9 > 2 5 10 $$$$