69033732 -OEChem-03292408283D 77 81 0 0 0 0 0 0 0999 V2000 -0.5998 9.1064 2.0845 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7315 6.9384 0.0598 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1055 -2.9840 1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1242 -1.9766 2.7505 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8621 -1.4083 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8341 -3.8326 0.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 4.5814 -1.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5793 -2.5587 0.3380 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0067 -1.8062 0.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4159 0.2237 -1.5895 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -0.3108 -0.8893 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 -2.0886 0.0071 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 3.4316 -2.6271 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 -2.5434 1.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -1.6502 2.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4857 -3.7642 0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 -1.3300 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4872 -3.3735 -0.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5535 -2.2378 -0.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0674 -3.5166 -1.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6996 -1.4340 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6521 -2.0955 0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 -1.2635 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5528 -1.3424 -0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8016 -0.3504 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 -2.7460 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6186 -2.1276 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 -1.8809 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -0.0882 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6870 1.3098 -2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 -0.8781 -1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0215 -2.6822 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3189 -3.1336 1.9449 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6839 -1.7847 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6968 -4.0251 -0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 2.6616 -1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7442 3.2673 -0.7667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0920 4.4718 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 5.4928 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9259 5.4859 1.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7618 6.6832 2.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 7.5596 1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -2.8916 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 -0.7153 2.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6266 -2.1604 2.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9865 -4.4226 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6700 -4.3465 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5897 -0.6789 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8646 -0.7520 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8517 -4.3241 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -2.8471 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0933 -1.6244 -1.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -1.0831 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9461 -3.3014 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3327 -3.9673 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3737 -4.2623 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5393 -1.3769 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4215 -0.3966 0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0819 -1.8938 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4469 -2.9041 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2494 0.6833 -2.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 1.0949 -3.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7591 1.3034 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3780 -1.1194 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 -0.6950 -1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2277 -3.6315 2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4884 -3.8193 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6113 -2.2548 0.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5334 -0.8638 0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6678 -3.8153 -1.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6715 -4.4747 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 -4.7935 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4371 2.8742 -0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0517 -2.2789 3.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6279 -0.8099 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 4.6715 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 6.8853 3.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 39 1 0 0 0 0 2 42 1 0 0 0 0 3 22 2 0 0 0 0 4 33 1 0 0 0 0 4 74 1 0 0 0 0 5 34 1 0 0 0 0 5 75 1 0 0 0 0 6 32 2 0 0 0 0 7 13 1 0 0 0 0 7 38 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 10 30 1 0 0 0 0 11 23 2 0 0 0 0 12 26 1 0 0 0 0 12 32 1 0 0 0 0 12 64 1 0 0 0 0 13 36 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 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 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 27 1 0 0 0 0 25 29 1 0 0 0 0 26 33 1 0 0 0 0 26 34 1 0 0 0 0 26 35 1 0 0 0 0 27 28 2 0 0 0 0 27 60 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 36 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 37 1 0 0 0 0 37 38 2 0 0 0 0 37 73 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 40 41 1 0 0 0 0 40 76 1 0 0 0 0 41 42 2 0 0 0 0 41 77 1 0 0 0 0 M END > 69033732 > 1.2 > 16 91 147 40 21 178 53 115 161 137 205 214 82 29 202 117 144 171 50 123 231 31 223 59 179 30 191 153 217 133 216 156 198 239 151 120 172 157 22 152 74 200 20 184 209 220 149 88 146 241 111 163 124 35 183 145 25 77 228 222 106 39 234 177 33 108 27 141 208 127 175 225 119 247 44 148 128 19 89 207 206 221 80 81 56 170 105 87 232 197 219 131 252 135 109 103 185 181 194 69 121 192 93 168 86 84 129 55 66 114 164 190 251 244 96 174 45 85 43 68 13 90 70 204 240 116 188 100 180 211 122 196 37 235 47 186 166 215 182 125 189 218 110 75 48 195 24 54 73 132 155 249 102 126 165 248 41 98 212 52 113 142 64 42 51 92 139 158 213 226 176 169 76 167 243 28 79 201 224 159 154 237 134 140 107 160 67 193 104 61 26 94 227 187 101 95 38 60 143 230 136 49 138 162 203 46 118 246 72 229 9 210 242 58 130 236 199 62 250 63 83 245 15 2 11 112 99 12 65 57 78 8 23 97 7 10 173 4 14 150 34 238 17 32 18 71 233 36 6 1 5 3 > 46 1 -0.12 10 0.31 11 -0.71 12 -0.73 13 -0.41 14 0.3 17 0.27 18 0.27 19 0.27 2 -0.08 22 0.72 23 0.2 25 -0.15 26 0.3 27 -0.15 28 0.09 29 -0.15 3 -0.57 30 0.44 31 -0.15 32 0.54 33 0.28 34 0.28 36 0.11 37 -0.15 38 0.14 39 0.04 4 -0.68 40 -0.15 41 -0.15 42 0.16 5 -0.68 53 0.37 6 -0.57 60 0.15 61 0.15 64 0.37 65 0.15 7 -0.02 73 0.15 74 0.4 75 0.4 76 0.15 77 0.15 8 -0.81 9 -0.73 > 13.2 > 17 1 11 acceptor 1 12 donor 1 13 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 cation 1 9 donor 3 19 20 21 hydrophobe 5 10 11 23 24 25 rings 5 2 39 40 41 42 rings 5 7 13 36 37 38 rings 6 24 25 27 28 29 31 rings 6 8 14 15 16 17 18 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 041D5F0400000010 > 69.4732 > 86.372 > 11331351 85 18412546504896744639 11411753 29 18271239406338716162 11607047 74 17908136930356394191 14004852 214 17836669434976678049 15064981 194 18121506757199718420 15357212 105 17759820143911121718 15664458 129 18337949112809514080 15664458 50 17906999687577469496 15980000 95 18410578387598742916 16096371 109 17977104892604269657 18393751 57 17184754585199952956 20238998 120 18409444786820806951 20771845 65 18337677511419330283 21057603 69 17980779146578067810 21120745 212 18262518074788304550 21716022 299 17896055372030299988 21772528 278 17476633179855902356 21779490 71 18126838533637640048 21796203 349 17897472616728600235 22889206 1 17763739197624823969 376196 1 17263305306431506461 4408954 87 17623016690811841337 57816373 69 18341327898429255126 6058803 2 17244687980820044770 6695519 79 17111317628402979755 6697151 62 18338782520789680399 6703917 75 17546731456835781004 > 810.83 18.54 13.82 2.29 12.24 48.7 -0.07 -43.23 3.39 -7.3 8.49 -0.56 1.81 1.08 > 1718.929 > 458.5 > 2 5 10 $$$$