51625637 -OEChem-04192421163D 70 73 0 1 0 0 0 0 0999 V2000 -3.7171 -2.9016 -2.0688 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 -3.8806 0.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3290 0.1025 0.8241 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2188 0.1450 0.8976 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7358 2.8633 0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 1.8803 2.0936 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2640 3.7891 0.9853 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3935 3.1821 2.1587 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9641 0.4443 0.2348 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1268 -0.7085 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 1.3140 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -1.0660 0.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4204 0.9563 1.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4490 3.1631 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5483 1.7044 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 -0.7147 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5108 -0.1979 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 2.2494 -2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 4.6338 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 3.0485 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3917 -1.2867 -0.9262 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5194 -0.5910 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4092 -1.2061 1.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7864 2.3407 -2.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2937 -2.3502 -0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3111 -2.2697 1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -2.8418 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6372 -1.9253 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3360 0.3793 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5718 -2.2893 -0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2705 0.0155 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3885 -1.3189 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1993 -2.3404 -3.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0538 -4.3227 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 0.6385 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2927 -0.1849 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 -1.6469 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5554 1.8919 1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2617 1.9663 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3329 -1.7292 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0266 -1.6323 -0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2681 0.4263 2.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 1.8898 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9234 0.6681 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 -0.9855 2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9844 1.2058 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 2.5511 -3.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8959 4.8535 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7222 4.8836 -2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 5.3329 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4213 2.0262 -1.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2312 3.4763 -2.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6687 3.6182 -0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9816 -0.8977 -1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -0.7851 2.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 3.3388 -2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 1.6426 -2.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1080 2.0724 -1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6224 -2.6013 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 -2.6962 0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2531 1.4228 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6661 -3.3287 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9062 0.7710 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -1.6023 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -2.4805 -3.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 -2.8926 -4.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4956 -1.2924 -3.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 -5.1523 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6038 -3.5412 2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2157 -4.7178 2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 33 1 0 0 0 0 2 27 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 8 1 0 0 0 0 6 15 2 0 0 0 0 7 8 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 2 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 2 0 0 0 0 29 61 1 0 0 0 0 30 32 2 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 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 34 70 1 0 0 0 0 M END > 51625637 > 1 > 3 149 94 74 38 148 167 202 199 231 48 216 106 164 224 34 215 240 212 112 101 154 32 219 238 37 178 225 209 237 198 217 171 227 42 64 242 89 172 186 152 218 132 33 114 121 189 36 131 110 119 220 233 211 159 158 129 59 245 162 161 174 21 230 86 241 228 229 107 126 243 103 246 234 187 194 67 170 66 182 136 140 40 151 49 165 195 50 52 96 147 76 102 54 118 203 62 17 127 58 137 144 45 82 138 84 145 57 141 244 201 223 8 19 99 26 16 87 47 200 204 23 115 56 111 191 79 108 235 128 184 143 29 10 180 90 168 81 166 80 11 155 97 113 100 35 185 192 221 214 150 181 135 206 27 177 61 75 193 239 105 197 134 236 116 173 18 104 183 196 51 92 163 117 130 7 175 85 65 157 232 20 205 30 160 88 226 95 179 83 13 6 73 176 28 133 208 124 188 146 120 72 55 153 139 77 222 109 70 15 190 156 169 43 93 22 46 207 122 213 98 123 41 14 31 68 247 78 69 60 4 142 91 24 71 5 63 39 12 53 25 125 44 9 2 210 1 > 37 1 -0.36 10 0.27 11 0.27 12 0.27 13 0.27 14 0.26 15 0.01 16 -0.14 17 0.41 2 -0.36 21 -0.15 22 -0.14 23 -0.15 25 0.08 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 0.28 4 -0.81 5 0.31 54 0.15 55 0.15 59 0.15 6 -0.34 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.42 9 0.59 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 cation 1 4 cation 3 14 19 20 hydrophobe 3 5 6 15 cation 5 5 6 7 8 15 rings 6 16 21 23 25 26 27 rings 6 22 28 29 30 31 32 rings 6 3 4 10 11 12 13 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0313BEA500000003 > 117.5691 > 55.83 > 11101153 10 18189908672454194228 11135609 127 10372829458083145883 11331351 85 18058456563842079363 11477941 20 18260832622664299740 11991303 11 18265048020736530661 12633046 712 18131071485990601184 12717326 25 13542203636431838076 131258 38 14109858644288407559 131258 43 17975439085142970828 13540713 4 18059274527600293280 13673619 4 18130514132073501250 13690498 29 18413392034107893718 13757389 114 18264212409011368053 13782708 43 18343585127967519978 14347332 77 18342458166738946970 14556957 393 17967542306527197236 14674994 50 18130210632630804981 15324884 4 18053068969365945257 15361156 5 18342745143241904514 15876981 60 18041008319368603764 15950262 2 14276522248071325541 17686467 74 18337387271168405056 1813 80 18196381535517947175 21120745 212 18335709359419037208 21716022 299 17681851917983662357 249057 25 17313097550374810296 255183 451 17973164225713949723 3610482 184 17750241314083248814 4058900 60 17550110264184040089 4258327 124 17822300028533174004 437795 70 18123152880529987503 44062 13 18341050701792890922 484985 159 17775280552153554423 497634 4 18341339920384990528 513202 73 18201443583915451742 59755656 520 18127129663094384473 613672 6 18122039147432518266 70251023 43 18200019789281807226 7237137 82 18410575076753782300 > 658.08 14.65 5.63 2.44 35.89 1.94 -0.91 -13.14 -4.4 -11.21 -0.83 -2.29 0.16 1.42 > 1391.329 > 369.8 > 2 5 10 $$$$