56951839 -OEChem-04192422243D 48 50 0 0 0 0 0 0 0999 V2000 0.9192 -2.6623 -0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2562 2.4257 0.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 3.5036 -0.4418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1114 -0.8998 -0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 -1.1384 -0.1983 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 1.8246 0.4322 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8580 -1.3789 1.0978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7638 -1.1267 -1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -0.8220 1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1906 -0.5752 -1.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 -0.4431 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3210 -0.6341 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 0.8307 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2208 -1.4919 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 -1.0954 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1346 -1.2540 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9510 1.2576 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9908 0.2300 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 -2.0636 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3413 0.5920 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8533 2.0645 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9256 2.6098 -0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9821 -1.7009 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -0.3750 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 2.3227 -2.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3681 -1.0818 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -2.4761 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7836 -2.2048 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2029 -0.6633 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -1.2789 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 0.2624 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6784 -0.8361 -2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1623 0.5204 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8005 -0.9034 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3540 0.4598 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0127 -2.3419 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8858 -0.8334 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1987 -1.0510 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -3.1047 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 1.6197 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 2.9316 2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6693 1.1991 2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9225 2.2968 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7554 -2.4531 -0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 -0.0936 0.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 1.5436 -2.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5225 3.2324 -2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 2.0360 -2.0238 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 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 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 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 56951839 > 0.8 > 1 7 10 11 2 13 5 6 4 3 9 8 12 > 28 1 -0.57 10 0.27 11 0.11 12 0.27 13 0.12 14 0.47 15 0.09 17 0.47 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 0.3 22 0.57 23 -0.15 24 -0.15 25 0.06 3 -0.57 39 0.15 4 -0.84 40 0.15 44 0.15 45 0.15 5 -0.81 6 -0.47 7 0.37 8 0.37 9 0.27 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 6 11 13 14 15 17 18 rings 6 15 18 19 20 23 24 rings 6 4 5 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0365041F00000001 > 93.1173 > 40.621 > 104564 63 18410569548519040085 10688039 33 18259987067661564909 11421498 54 13768189585740798485 11578080 2 17129548381051158961 12236239 1 17489590095138598971 12293681 4 18187091667623035483 12422481 6 18128273202837567569 12553582 1 18341317946984306798 12788726 201 18261665982956498968 13134695 92 18200594829979759617 13140716 1 18051966219870755402 14170010 4 18339079397756263259 14840074 17 18272377507017980350 15081414 286 18264486355253001149 15131766 46 14403466612391510674 15196674 1 18341050727035154432 16752209 62 18338503154557333378 16945 1 18341330115100864354 17357779 13 18337098016850490708 17492 89 18194117405022759170 17980427 26 17056658615583200217 1813 80 18339095838136627277 18785283 64 17753056287057045597 200 152 18201997720358104634 20197701 30 9655578500393330805 20739085 24 18337401542453283089 21033650 10 14852729060291499374 21041028 32 18410294718468783125 21236236 1 18339923706300200472 21267235 1 18342465836949553586 21279426 13 18265612087323179943 21285901 2 18409450262883017255 21641784 216 18187663370403652660 22182313 1 18266714983828770660 23175994 123 18187649136981850287 23184049 59 18271810167523728999 2334 1 17476352177441053562 23419403 2 17702357637832230153 23557571 272 18113899338223739543 2748010 2 17691965278060926866 283562 15 18337110064233957362 2871803 45 18335420145486031698 3027735 51 18265330608146843827 350125 39 18412826885168270016 469060 322 17749962050555941309 5104073 3 18198050397238752298 7495541 125 17531816882258406923 > 481.94 10.05 3.09 1.26 3.01 2.25 0.15 -6.29 -1.19 0.04 0.35 1.01 0.49 0.67 > 1031.484 > 266.7 > 2 5 10 $$$$