864 -OEChem-03292402553D 26 26 0 1 0 0 0 0 0999 V2000 2.5870 -1.3583 -0.3603 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6243 -1.1509 -0.4692 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.1580 -0.8719 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3517 0.9806 -0.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 0.2515 0.4116 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8858 0.7830 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3868 1.1796 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -0.1268 0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 0.3883 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 0.4924 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8114 -0.5299 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 -0.0374 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 0.1111 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7224 1.7676 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 0.9477 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 2.1143 0.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 1.4622 -1.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 -1.1117 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -0.2916 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 1.3858 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7153 0.5158 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 1.0570 -0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8960 0.3854 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8331 -0.5840 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -1.5359 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0354 -0.5569 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 12 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > 864 > 0.6 > 1 133 177 9 162 185 174 34 178 5 167 2 183 181 20 161 179 156 6 4 117 108 166 180 135 160 7 182 93 29 184 153 158 66 54 14 47 173 49 50 39 25 163 41 55 58 152 150 134 113 124 175 12 60 3 24 75 19 100 46 31 21 52 136 186 71 30 159 176 102 172 51 132 45 81 17 23 118 138 170 141 165 92 122 171 169 155 35 13 43 168 120 130 126 61 119 103 116 143 164 63 18 157 123 111 121 42 79 16 38 106 98 57 56 65 97 64 114 147 129 74 148 40 59 10 69 11 145 99 125 70 151 83 144 67 154 90 48 140 78 8 95 115 32 149 94 88 146 72 33 112 62 26 44 101 107 27 76 137 104 85 142 15 91 110 139 89 131 96 84 22 36 128 109 37 28 127 77 105 68 82 53 80 73 86 87 > 9 1 -0.23 10 0.23 11 0.06 12 0.66 2 -0.23 26 0.5 3 -0.65 4 -0.57 5 0.23 > 6 > 5 1 3 acceptor 1 4 acceptor 3 3 4 12 anion 4 6 8 9 11 hydrophobe 5 1 2 5 7 10 rings > 12 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000036000000001 > 9.493 > 25.43 > 10680689 15 17822015302777389897 11287383 113 18334015024932443818 114248 4 18334858328891974707 11471102 20 18342458140932115896 13167823 11 18202561800051604703 14123238 8 17530964700305705655 1420 363 17967257520315479411 14251717 144 18272654524161684646 14251718 22 18187649127901331183 14252887 29 17632304449718756086 15242439 84 18260548909201972891 15375358 24 18333452053594110250 15477762 27 18342181029884946590 17834072 33 18201437012356389454 17834072 8 18334571305223764773 17834076 25 18410012147599853744 1986462 14 18113337497036349727 200 152 17988924457206812265 20279233 1 18186809088159383898 20645477 70 18343023259564934310 20719005 15 18410012143373445280 22485316 2 18342454850364856894 23402539 116 18040145227819402196 23402655 69 18342457032498302708 23557571 272 17676203529278220300 33824 294 18412263913755920786 4047638 21 7997966878192754956 42 15 18272937111054565139 4214541 1 18410575059310266385 42788 4 18333449854670957848 449060 50 18340768238245922620 4990 188 18260268538274651954 522135 26 18343865515768163934 542803 24 14851606570181844796 57483677 66 18343300379254792175 77779 3 18410575084826700169 > 242.91 11.81 1.27 0.73 7.93 0.17 -0.02 1.39 -0.65 -1.03 -0.1 0.04 0.01 0.68 > 441.986 > 155.6 > 2 5 10 $$$$