10314057 -OEChem-05132411303D 46 50 0 1 0 0 0 0 0999 V2000 -1.4635 2.7822 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8251 2.2065 -1.2396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2126 -2.8940 -0.1457 N 0 0 1 0 0 0 0 0 0 0 0 0 0.9364 1.6516 0.3389 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 -0.7109 0.0963 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3195 -1.7580 -0.9445 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6364 -1.3914 1.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -1.1843 -1.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8620 -0.5334 -1.0026 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0420 0.6366 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -2.8604 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2420 -0.2159 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6818 -2.8979 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 0.6876 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 -1.5414 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2416 1.1822 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4214 -0.9106 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 1.9650 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 -1.2615 0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4205 1.8997 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6154 -0.1860 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6153 1.2038 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 0.0527 0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0682 4.0779 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1505 -2.1353 -1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -1.0434 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4733 -1.2290 2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -1.9719 -2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -0.4467 -2.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6801 -0.2563 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4859 -3.3104 1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -3.4263 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 -3.5095 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0818 -3.4385 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 2.6257 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -1.9854 -0.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 -2.0153 1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4271 2.9711 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 -0.7032 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5596 1.7422 0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0239 -0.0967 1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2462 0.4769 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4971 0.7585 1.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5948 4.6324 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1377 3.9857 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9044 4.6201 -0.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 18 2 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 19 23 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 10314057 > 0.6 > 4 3 1 5 2 > 28 1 -0.43 10 -0.04 11 0.27 12 -0.14 13 0.41 14 -0.12 15 -0.28 16 0.1 17 -0.15 18 0.71 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 0.28 3 -0.81 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 5 0.28 6 0.27 9 0.28 > 3 > 10 1 2 acceptor 1 23 hydrophobe 1 3 cation 1 4 cation 1 4 donor 5 3 5 6 7 11 rings 5 4 5 10 12 16 rings 6 12 16 17 20 21 22 rings 6 3 6 8 9 13 15 rings 6 5 6 8 9 10 14 rings > 24 > 3 > 0 > 1 > 0 > 0 > 1 > 3 > 009D614900000004 > 93.228 > 52.738 > 10006869 2 18338793395746781649 10863032 1 18117843191964591595 10948715 1 18266741272795581719 10967382 1 18194682794020725482 1100329 8 17977671132428714939 11578080 2 16663172781598989199 12011746 2 18336261345011794919 12173636 292 18410289211956433684 12403814 3 18272369823184278943 12553582 1 18123746719345057012 12788726 201 18263077876614996480 13027679 85 17975410531873495311 13140716 1 18265336298851825930 13583140 156 16589404545226666712 138480 1 16754095632842509725 14142880 1 17822279193546256396 14223421 5 18262240993568425115 14251751 93 18410573946829158928 14251757 17 17843701975455087070 14787075 74 17680711732852205123 14790565 3 18411146839701176289 14955137 171 18048055226740523163 15209289 33 18334577992303423034 16752209 62 18337370717230055870 16945 1 18410564115475308798 17980427 23 17701276934852640843 19591789 44 18338520724930872658 19930381 70 16322589657364556090 20510252 161 18411135874401191184 20600515 1 18190193454222835591 21330990 113 18339379546533579535 22182313 1 17987249837048207414 2334 1 18410567397051713076 23419403 2 16983820102032545719 23558518 356 18335425660181523234 23559900 14 18271239423322919286 2748010 2 18411410696536824892 283562 15 18335698373013526107 350125 39 18337680728191215584 5104073 3 18267582601766528506 81228 2 18053083310019081864 9709674 26 18342176713437494134 > 472.21 6.49 3.82 1.16 5.42 2.04 -0.16 1.91 0.54 -2.6 0.61 -0.56 -0.35 0.12 > 1061.126 > 249.2 > 2 5 10 $$$$