51753228 -OEChem-04162414003D 57 58 0 1 0 0 0 0 0999 V2000 1.2661 2.3393 -1.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0559 -1.8412 -1.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7805 2.9187 -0.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 1.3937 -0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 1.5051 0.5848 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0889 0.9932 0.3981 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2539 -0.5080 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 0.4861 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3118 1.6796 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3914 -1.2712 1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 2.5634 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0654 -1.1295 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7262 2.0904 0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2254 -2.6560 1.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5813 1.1784 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4378 -0.5416 -1.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -3.2775 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 3.4069 1.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2316 -2.5143 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 -0.6280 2.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -0.1769 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -0.4543 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7646 -4.7579 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1238 4.6648 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6575 -1.0860 -0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1411 -1.7857 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -2.5917 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 1.3724 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 1.0882 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5666 0.0726 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 -0.5769 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3791 0.9542 1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5654 3.0463 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 2.2949 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -3.2550 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5314 1.6803 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0744 1.0181 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2559 3.6968 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 2.8150 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8667 -2.9864 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -0.0737 3.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9950 0.0485 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 -1.3739 3.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4074 -0.0282 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -0.6824 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2676 0.4520 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 -5.0271 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1538 -5.2580 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0045 -5.1468 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0947 5.3068 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7377 5.2372 2.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1713 4.4180 1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1132 -1.2844 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8509 -2.0447 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 -0.6342 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -2.1165 0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9471 -3.6610 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 11 2 0 0 0 0 4 6 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 13 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 31 1 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 17 2 0 0 0 0 14 35 1 0 0 0 0 15 21 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 22 2 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 51753228 > 1 > 2 73 85 94 110 24 109 98 105 101 88 68 122 84 49 112 70 29 27 37 39 103 52 8 114 108 126 76 44 28 111 54 99 124 12 69 120 18 119 32 123 7 48 83 102 62 89 4 35 67 42 117 21 58 16 80 97 40 91 65 121 113 53 51 9 17 13 116 96 92 31 60 75 43 55 50 14 15 95 107 93 6 118 82 23 74 34 20 125 104 11 10 3 81 30 63 61 87 36 47 57 45 90 115 46 78 19 77 72 59 79 25 106 22 64 71 100 41 33 26 1 56 5 66 86 38 > 30 1 -0.57 10 -0.14 11 0.57 12 -0.15 13 0.3 14 -0.15 16 -0.04 17 -0.14 18 0.06 19 -0.15 2 -0.28 20 0.14 22 -0.15 23 0.14 26 -0.15 27 -0.01 3 -0.57 31 0.15 32 0.37 35 0.15 4 -0.66 40 0.15 46 0.15 5 -0.73 56 0.15 57 0.15 6 0.5 7 -0.14 8 0.48 9 0.57 > 11 > 8 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 5 donor 5 2 16 22 26 27 rings 6 7 10 12 14 17 19 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315B10C00000002 > 53.5658 > 40.596 > 10190108 129 18191333540396094371 10693767 8 17913750967718419839 12035758 1 17832985318796871675 12788726 201 18339077206948629776 13140716 1 18411418457743091299 13149001 5 17617085245747623885 14178342 30 18195788696950377920 14251751 93 18340764858412674380 14955137 171 18193566790409863451 15209289 33 18193269926243376303 15439362 3 17548122786165433301 16752209 62 18335699464489022880 16945 1 18338221675174924639 19591789 44 18120366811784849519 22907989 373 18044966659849457276 23419403 2 17180574327768318632 23558518 356 18338809904973456484 23559900 14 18120939671024408108 283562 15 18411133658097995465 3027735 51 18412548695414078074 59755656 215 18410005499391608077 9709674 26 18266740363090923948 > 528.08 7.25 5.56 1.46 9.31 0.75 0.53 0.43 -2.48 -2.48 1.62 -0.68 -0.09 -0.71 > 1095.958 > 302 > 2 5 10 $$$$