49651756 -OEChem-04252409193D 40 42 0 0 0 0 0 0 0999 V2000 2.0032 0.4011 1.5901 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3830 -2.8753 -0.2025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7904 -2.3283 -1.7241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8220 0.3683 -0.7025 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9462 -1.7721 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -1.6470 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1816 -0.3836 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 -0.2686 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3029 -2.3738 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 -2.7122 0.6048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 0.4690 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 1.8948 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 1.6780 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -1.9015 -0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 -0.7033 1.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6432 -1.2124 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1320 -0.0141 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 3.1665 1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0085 2.7747 -1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1469 1.7639 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1262 4.2347 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4662 4.0437 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1034 -2.6027 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3919 -3.4546 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 -2.4597 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 -3.7623 0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 -0.1700 -0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6703 0.6971 1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1761 -2.6335 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2758 -0.4988 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3035 -1.4181 -1.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3925 0.7181 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8624 3.3232 2.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 2.6366 -2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4288 2.4444 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1129 2.2754 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8046 1.5659 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 5.2275 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 4.8864 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0032 -2.8167 -0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 23 1 0 0 0 0 2 40 1 0 0 0 0 3 23 2 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 6 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 24 1 0 0 0 0 10 23 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 20 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 49651756 > 0.8 > 1 22 20 29 17 19 24 4 12 26 14 2 7 27 16 8 5 15 10 9 30 23 25 11 3 6 18 21 13 28 > 32 1 -0.08 10 0.2 11 0.14 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 21 -0.15 22 -0.15 23 0.66 24 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.5 5 -0.09 6 0.03 7 0.33 8 -0.14 9 -0.18 > 5 > 8 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 2 3 23 anion 5 1 4 7 12 13 rings 6 12 13 18 19 21 22 rings 6 6 8 14 15 16 17 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 02F5A02C00000001 > 57.4123 > 40.726 > 104564 63 17832149320439885282 11582403 64 15407494545518440016 11640471 11 17903346344986876033 12166972 35 18272364223322320203 12173636 292 17618501429329370469 12293681 160 18044968756099641174 12788726 201 17901955140961796946 13004483 165 18050278176905686954 13134695 92 18337110064292200286 13590594 115 18194408796888338017 13681431 1 18270699609619986366 13965767 371 18042668684605274705 14347329 18 16083609212341218077 14955137 171 17981641223739851827 15081414 286 18411424981555762456 15163728 17 17974861870965271957 15210252 30 17896332319821518012 15238133 3 17314503721776100555 15420108 30 18055046991174594042 1601671 61 18409725192904308536 16988056 13 18336819797691670757 17138139 8 16751232564635763221 17492 89 18340483473889454279 17980427 23 18054757784665939546 1813 80 18198917915512078750 18335252 114 18122616168737855909 20600515 1 17915477007684232998 21285901 2 17698729103579757542 21475661 188 17822837707706049269 21860390 5 18341324548127007902 23419403 2 17557113170195189570 23558518 356 17973998745732157403 23559900 14 18131063852968377610 23929065 36 17761194537477435154 283562 15 17902801756367473898 340366 18 18201434749441927039 4409770 3 17545315277021792398 474 4 18263352763127686147 6443956 14 18411417289522510248 7364860 26 18342459282966415226 81228 2 17834137263786732634 84936 182 18199185272920315905 9981440 41 17907853260091583827 > 460.46 8 5.2 1.34 11.12 2.55 -0.02 1.34 0.8 -6.92 1.18 -0.41 0.14 0.83 > 984.037 > 256.2 > 2 5 10 $$$$