22885096 -OEChem-09121703243D 38 37 0 1 0 0 0 0 0999 V2000 2.7245 -1.8210 1.7278 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -0.6373 -1.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 -1.5980 0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6379 0.3875 2.0486 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5969 1.6133 0.3996 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 -0.5723 0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0299 -0.7090 -1.0206 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 0.8534 -0.5749 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3993 -0.5724 -0.3245 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6773 1.7497 0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 1.4761 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3671 -0.5868 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5892 -0.6225 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0593 -0.6052 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3075 3.1321 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 -1.3698 0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9129 -0.6778 -0.0732 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1042 0.5601 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0367 0.7808 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 -1.1294 -1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5995 1.8812 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0710 1.2644 1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4941 0.7797 -2.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9569 2.3792 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3453 1.7526 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 -0.5369 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3709 0.3233 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -1.4516 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -1.4954 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 0.2635 -1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 3.0607 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8455 3.7274 -0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 3.6761 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -1.5711 0.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9410 -1.5243 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9054 -0.8287 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3472 -2.3315 2.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7519 1.1951 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 37 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 18 2 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 26 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 M END > 22885096 > 0.8 > 1 28 125 156 114 51 95 126 168 149 150 171 61 155 42 102 4 110 141 147 96 72 151 16 8 75 20 65 3 84 144 11 54 26 123 55 122 82 124 97 107 79 10 139 39 67 62 46 91 5 32 12 98 140 45 159 70 146 135 143 41 83 9 48 112 153 38 128 7 85 44 47 73 132 99 35 57 92 158 116 111 21 66 52 103 68 29 93 136 142 90 56 27 59 165 88 166 40 108 17 60 78 34 148 69 50 127 37 138 106 172 145 113 121 89 33 13 161 163 169 18 157 74 129 86 137 115 49 160 154 104 25 81 30 87 117 63 173 14 130 131 19 162 31 167 133 77 64 23 170 36 120 43 100 119 2 109 58 134 71 164 152 101 22 76 15 105 24 94 118 80 53 6 > 18 1 -0.65 12 0.06 14 0.57 16 0.66 17 0.33 18 0.66 2 -0.57 26 0.37 3 -0.57 35 0.36 36 0.36 37 0.5 38 0.5 4 -0.65 5 -0.57 6 -0.73 7 -0.99 9 0.36 > 9 > 12 1 1 acceptor 1 11 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 3 1 3 16 anion 3 4 5 18 anion > 18 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 015D32E800000001 > 21.5153 > 61.017 > 10382601 240 18336258055051203688 10498660 4 17632585963260800569 11089746 13 18263353716784557717 11552529 35 17751101278094561019 12507557 5 18272647914022250601 12616971 3 18272093781953017147 12633257 1 18129669595374064065 12670546 56 18409161121679501917 13533116 47 18260547831877812627 13583140 156 18336549438242711603 13590594 115 18339085874440832520 13675066 3 16732706056201447023 14178342 30 17899694854107501082 14252887 29 16008753523886476750 14289901 80 17895481431097298359 14739800 52 17416105395342965824 15527383 91 18260825978122467062 18186145 218 18040434386703796623 19078846 21 18271808982139038192 20645477 70 17894904122762966127 21033648 29 17458613524126679669 21503847 285 18411139121554527656 21864079 5 18059869375906536681 23532345 12 18060698368723547498 23557571 272 15985103020035581955 23559900 14 15647052646721774870 239999 70 14201411481778243886 268830 7 18413105070036332629 474 4 18120933068994957476 5104073 3 18409452501114580779 5281201 14 16486713423219912045 58051976 378 11383822775527232470 5895379 119 16988298481749435528 633830 44 18131075939243608559 7615 1 17987782124749892103 88987 49 16414904391945430158 9971528 1 18129944473360051094 > 331.12 10.18 2.24 1.55 9.77 1.38 0.1 1.34 -1.79 -3.19 -0.65 0.04 0.02 -1.32 > 639.659 > 199.8 > 2 5 10 $$$$