70983399 -OEChem-05072404003D 55 57 0 1 0 0 0 0 0999 V2000 -1.9093 0.4755 1.3249 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9163 4.8668 -2.4832 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3712 -0.0730 -2.1764 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6250 0.0591 1.8564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 0.8993 2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5336 -3.4013 -0.9033 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5010 -0.7193 0.2690 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.3427 -2.8193 1.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5449 0.6871 0.3705 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6132 -2.1126 0.7826 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9534 -2.6338 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2539 -1.7633 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7346 -0.4020 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4557 -2.8422 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 1.7923 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9022 -3.4718 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4182 2.9303 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5705 1.6930 -0.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 -2.5632 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 3.9690 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3355 2.7318 -1.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -1.3661 0.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 3.8699 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2584 -2.9167 -1.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -0.5226 -0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 -2.0733 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 -0.8762 -1.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 1.1077 1.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7184 2.4803 2.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 2.9946 3.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -2.1557 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7231 -2.4656 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9559 -3.7008 0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 -2.1213 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 -1.7427 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 0.2238 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4714 0.0985 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 -2.3083 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 -4.3788 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -3.7831 1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2372 3.0326 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0631 0.8112 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 4.8549 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 2.6542 -2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9131 -1.1245 1.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 -3.8457 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -2.3481 -3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1747 1.2654 -0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4800 0.3900 2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0473 1.1745 1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 3.2032 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8141 2.4368 1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6019 2.3152 4.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7178 3.9787 3.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 3.0905 3.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 3 27 1 0 0 0 0 6 14 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 25 1 0 0 0 0 9 28 1 0 0 0 0 9 48 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 18 21 2 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 70983399 > 1 > 1 235 187 103 198 153 132 109 183 127 71 178 138 128 89 160 79 75 117 163 143 136 222 66 90 14 194 221 133 161 167 175 214 209 172 212 216 72 179 87 232 131 174 20 176 155 215 80 181 43 76 168 237 31 114 95 54 21 157 234 202 44 51 145 147 126 229 188 41 78 99 158 48 39 219 130 129 170 211 217 56 184 55 154 65 123 91 110 218 116 173 225 135 47 2 227 190 82 17 60 32 26 223 149 148 195 23 115 140 112 199 107 97 200 84 68 37 63 50 206 40 180 74 165 83 53 233 213 77 58 150 62 164 186 189 100 231 207 94 192 35 137 27 15 205 34 101 224 111 146 124 152 25 33 93 196 125 61 230 208 193 98 86 106 104 204 30 42 201 38 67 134 226 69 70 162 13 139 171 228 177 159 3 4 220 57 64 29 16 236 59 119 144 185 105 122 73 8 36 166 210 141 102 5 113 191 10 92 182 49 151 118 7 18 85 28 120 121 96 108 156 197 88 169 11 81 46 142 52 6 22 12 24 45 19 9 203 > 35 1 1.45 10 0.42 13 0.36 14 0.57 15 -0.01 16 0.44 17 -0.15 18 -0.15 19 -0.14 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 0.1 26 -0.15 27 0.19 28 0.37 3 -0.19 38 0.37 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 5 -0.65 6 -0.57 7 -0.85 8 -0.73 9 -0.87 > 10 > 10 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 5 7 10 11 12 13 rings 6 15 17 18 20 21 23 rings 6 19 22 24 25 26 27 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 043B1EE700000001 > 57.9314 > 50.763 > 10165383 225 18051155608659222360 10498660 4 18334022674322614791 10838868 49 16888011029589285833 10871710 139 18190765075525576575 11112241 14 16985455355111987139 11513181 2 17125087886190369980 12156800 1 15954616946994432324 12160290 23 17677607549777302765 12553582 1 18189070826743565725 13761468 95 17187894876486725054 14114206 34 17195742065347042304 14117953 113 18193544782501748492 14279260 333 12205061415339711433 14840074 17 18121805858500548417 151778 21 17325504206547098980 15297060 5 17192939852426085960 15840311 113 17845392041487701251 161222 619 17626641041101983832 17921350 177 17691416204482864150 20600515 1 17828182622084412378 20775438 99 17836322074947542981 22113638 7 17763171845018141702 238 59 17252864953756887917 238918 7 17985531489478998976 25019877 29 16050413152428395638 27425 322 14352043303157115484 35225 105 18057321674194341631 469060 322 18191048843967812179 474144 1 16533401195280642664 508706 21 18264772060788075782 5252454 2 18050584953455051840 57307002 19 17979604017635207769 6287921 2 17985000429383313674 > 574.14 7.49 6.24 2.45 2.26 3.41 0.4 -1.04 0.36 -1.88 -1.72 2.19 2.33 3.68 > 1198.569 > 328.7 > 2 5 10 $$$$