11131448 -OEChem-05042419113D 58 57 0 1 0 0 0 0 0999 V2000 -0.6774 -3.8533 1.5537 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9183 0.1642 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -0.7700 -1.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 -2.6707 0.7546 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7359 -2.7326 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7852 -2.5916 0.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7925 -1.4661 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9088 -2.5295 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9106 -1.5391 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 -0.6747 -2.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 1.4204 -0.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 2.6978 -0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 0.4748 -1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9584 1.3976 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 2.7303 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7901 0.0582 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 2.9814 0.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 2.8567 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 1.6360 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5198 0.5760 1.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 1.6375 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7235 0.1297 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 1.0363 1.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7682 -0.9693 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -1.8153 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 -3.6222 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6959 -2.8752 0.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9527 -3.4719 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -1.7085 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8439 -0.5928 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8676 -1.3636 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 -2.4731 0.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9174 -3.4171 1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8064 -1.6460 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 -2.3432 -2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5509 -3.8724 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 0.5520 -0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 1.3019 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 -0.8124 -2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 2.8214 0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 3.5576 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 1.2257 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 0.9651 -1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 1.4641 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5572 2.2500 -0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4670 2.6523 -2.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5841 -0.6814 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7027 3.6235 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0068 3.5228 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 2.8708 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4194 2.3135 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 2.2494 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0781 0.2148 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 1.1317 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1641 0.0790 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2742 -1.8805 0.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 -1.0568 -0.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6810 -0.8185 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 36 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 22 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 2 0 0 0 0 15 46 1 0 0 0 0 16 20 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 2 0 0 0 0 21 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 11131448 > 1.6 > 3 16 105 146 137 82 148 130 140 108 63 107 34 89 138 116 21 122 125 66 85 55 15 35 147 100 162 68 39 99 92 120 141 67 144 93 151 17 69 65 2 62 124 95 121 128 113 70 49 11 98 80 112 42 97 37 110 6 161 84 8 18 4 152 1 115 60 64 142 45 90 123 157 104 57 94 159 117 133 43 52 58 139 143 111 150 118 149 56 135 79 29 106 41 33 51 48 32 19 73 78 9 127 74 14 156 83 154 136 47 5 160 165 145 126 164 87 155 119 24 50 102 114 134 153 27 132 30 25 7 86 77 59 131 53 96 28 75 20 109 10 158 71 36 40 103 129 12 88 101 38 76 13 166 46 44 22 61 23 81 72 31 54 26 163 91 > 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.43 20 -0.29 21 -0.29 22 0.66 23 -0.29 24 0.28 3 -0.57 35 0.15 36 0.4 39 0.15 4 0.28 46 0.15 47 0.15 50 0.15 53 0.15 54 0.15 55 0.15 7 0.14 9 -0.29 > 15 > 5 1 1 acceptor 1 1 donor 1 3 acceptor 1 8 hydrophobe 4 11 12 14 15 hydrophobe > 24 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 00A9DA3800000003 > 22.3908 > 25.371 > 10871710 139 18269552741682434249 11211813 140 18190158149734464042 11479125 193 15722525462194945836 12035759 4 18411973659163917466 13947920 75 17560793317001501519 14251740 79 18412818092773908484 14840074 17 18340494357124897337 15297060 5 17418097577221179363 15420108 30 17768539287302677080 20765182 5 18413388739714697916 3027735 51 18263076635005892429 445580 44 17542469796848248731 44575985 13 17313962930339732774 463206 1 18412549841948975449 57527585 103 18191609611877373559 66674814 147 18336256946279267223 > 476.3 11.25 4.38 1.9 16.27 1.22 0.16 0.87 1.37 -0.19 -0.96 -2.32 0.23 -1.93 > 902.635 > 292 > 2 5 10 $$$$