17110378 -OEChem-04242419543D 45 48 0 0 0 0 0 0 0999 V2000 -3.1177 -4.0153 0.4662 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9725 -0.3053 -0.0795 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.9482 2.0643 -1.2699 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1053 -1.6119 -1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3122 -0.8432 -1.6158 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2357 -1.6590 0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1806 1.3404 1.0837 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -0.0080 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 -1.3395 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 1.0643 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6745 2.9667 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 2.4293 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3425 0.3116 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 -2.3512 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3025 -0.7001 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9093 -2.0315 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 4.0706 -1.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6171 3.0195 1.5049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2144 -1.3994 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1268 -1.9027 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0326 4.6358 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3235 4.1187 1.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3892 -1.4005 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9947 -0.9707 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 -2.0424 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2370 -0.5436 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1469 -1.8276 1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5397 -0.3287 -0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3874 -0.7404 0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 1.3475 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0464 -2.4438 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6600 -2.8190 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 4.4795 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8528 2.6232 2.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 -1.3935 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0656 -2.9861 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 5.4907 -0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1062 4.5712 1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 -2.7363 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8874 -0.0408 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4926 -2.3390 1.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1911 0.3400 -1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4511 -0.8365 1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7305 0.2687 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0671 -1.4668 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 20 1 0 0 0 0 4 23 1 0 0 0 0 5 19 2 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 31 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 12 18 2 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 16 32 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 26 28 2 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 17110378 > 0.8 > 1 190 160 174 85 92 24 208 170 139 110 107 15 38 125 140 14 161 112 48 209 66 122 181 186 206 91 144 113 192 145 109 143 154 60 59 51 20 58 70 37 169 83 159 179 72 127 36 41 132 13 196 188 75 149 171 116 82 76 108 84 79 183 147 199 57 202 64 155 151 157 187 99 166 74 34 71 105 30 56 29 12 77 141 119 146 80 148 182 120 165 189 4 61 5 102 33 25 118 124 32 131 19 135 43 130 68 180 168 184 31 172 42 81 197 63 47 185 114 164 39 121 40 67 117 90 207 55 62 78 45 100 53 7 177 96 2 52 69 8 35 200 115 211 28 46 173 44 176 86 195 191 158 89 111 93 204 198 205 142 106 138 136 95 133 50 193 88 134 162 167 152 156 73 194 65 27 201 203 26 17 18 6 137 150 163 128 153 22 129 175 87 126 178 3 210 16 49 9 101 123 103 23 10 94 54 21 97 11 98 104 > 40 1 -0.18 10 0.33 11 0.04 12 0.23 13 -0.15 14 0.18 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 0.57 2 -0.18 20 0.34 21 -0.15 22 -0.15 23 0.08 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.08 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.55 7 -0.57 8 0.05 9 0.12 > 6 > 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 7 10 11 12 rings 6 11 12 17 18 21 22 rings 6 23 24 25 26 27 28 rings 6 8 9 13 14 15 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0105156A00000001 > 94.8602 > 40.68 > 10050765 1 18122908900834671315 100830 39 18266175038421586010 10290309 65 18192994820656355599 10670039 82 18268446646497587118 10675989 125 17038661371885092509 1100329 8 18337958986475006259 11963148 33 17116069747523122423 12156800 1 16372658857045728676 12166972 35 17894917330314201414 12596602 18 17968651624114234450 12608794 3 18268455511215023827 12788726 201 18261965037661723674 133893 2 18051722085028499441 13402501 40 18343860022510261024 140371 6 18201175290541233251 14068700 675 18201716267515535625 14394314 77 18336266722263039179 15419008 47 17988641870851586592 15439362 3 18192992849493096433 15927050 60 17621322763629534166 15961568 22 18412551998823911398 167882 2 18194967580823773541 17980427 23 17774737380983265625 18336668 15 18186242826801988948 19309040 13 14331128685600724466 20600515 1 18269855163288481287 20642791 13 17915750786622393921 20771845 171 17682114723275373493 21344244 246 17981590874228215327 22311459 1 18411139130925943899 22956985 138 17830455346931784538 23366157 5 18045784752245088479 23559900 14 18266455589352405169 24771750 20 18119542178522447341 25019877 29 16845855706630620838 3178227 256 18263945297570431179 3298306 158 17766286744469951933 4280585 95 18409161134232159483 469060 322 18340219492139532104 7399639 24 17845095073836135390 9981440 41 17398948276020581080 > 582.69 13.82 5.47 1.19 10.16 6.26 -0.09 -12.07 1.36 -0.29 0.61 0.74 0.48 0.48 > 1250.451 > 323.4 > 2 5 10 $$$$