44828494 -OEChem-03282422263D 43 45 0 1 0 0 0 0 0999 V2000 -1.6913 3.2900 -0.4400 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 0.8837 -0.8229 P 0 0 2 0 0 0 0 0 0 0 0 0 6.0167 0.1851 1.0977 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -1.3874 0.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4189 -4.0350 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 -0.5809 -2.0055 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5122 -0.0215 -1.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5849 -0.0389 0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4587 2.2049 -0.1981 O 0 5 0 0 0 0 0 0 0 0 0 0 4.6861 0.8427 -2.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8293 1.5136 1.8228 O 0 5 0 0 0 0 0 0 0 0 0 0 6.1293 -1.0224 2.0223 O 0 5 0 0 0 0 0 0 0 0 0 0 7.0557 0.2222 -0.0179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 -1.6108 0.5279 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 -1.3928 0.8269 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 0.6979 0.0529 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 2.1424 0.1119 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2281 1.3091 0.5861 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9536 -2.7130 -0.9986 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1141 -1.7285 -1.4345 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3011 -2.2768 0.4302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7885 -1.3741 -0.1160 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4922 -0.0295 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 -0.2853 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8420 -2.2345 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 -0.1709 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8492 1.1011 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 1.8801 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9141 4.6296 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -2.7196 -1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 -2.1374 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -3.1169 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4970 -2.1697 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 0.1352 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8046 0.8009 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1194 -4.6258 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9601 -0.8676 -2.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 -3.2979 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8374 0.5336 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6028 2.2428 0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4031 5.5672 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3986 4.7400 0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6671 4.4476 -1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 2 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 20 1 0 0 0 0 6 37 1 0 0 0 0 7 23 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 24 2 0 0 0 0 16 28 1 0 0 0 0 17 27 1 0 0 0 0 17 28 2 0 0 0 0 18 27 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 22 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 22 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 26 1 0 0 0 0 25 38 1 0 0 0 0 26 27 2 0 0 0 0 29 41 1 0 0 0 0 29 42 1 0 0 0 0 29 43 1 0 0 0 0 M CHG 3 9 -1 11 -1 12 -1 M END > 44828494 > 1 > 1 7 16 188 140 101 201 86 27 89 74 181 174 141 99 121 69 146 136 138 107 163 47 143 178 194 53 114 93 184 87 79 128 210 211 46 34 60 123 117 150 193 156 59 112 81 183 168 17 134 142 113 35 179 51 148 77 66 13 105 209 175 71 29 164 102 186 204 85 139 94 20 57 110 127 63 144 10 30 32 82 84 55 177 130 195 126 214 36 21 100 205 215 137 152 76 165 145 202 103 119 8 75 151 28 83 213 173 208 196 212 149 97 19 191 2 65 172 11 155 135 92 153 31 5 170 192 50 159 131 124 49 206 111 190 88 73 198 68 162 22 187 48 133 91 106 61 12 216 58 40 154 161 118 125 147 169 129 115 166 96 120 67 72 56 39 26 80 25 176 167 199 62 116 42 44 52 78 203 14 37 104 109 64 33 43 132 70 54 171 98 207 182 38 41 185 3 189 157 95 158 197 15 24 160 122 108 4 18 200 9 180 23 45 6 90 > 34 1 -0.33 10 -0.95 11 -1.03 12 -1.03 13 -1.03 14 0.05 15 -0.57 16 -0.57 17 -0.62 18 -0.9 19 0.28 2 1.44 20 0.28 21 0.54 22 0.28 23 0.28 24 0.11 25 0.04 26 0.23 27 0.41 28 0.72 29 0.23 3 1.37 36 0.4 37 0.4 38 0.15 39 0.4 4 -0.56 40 0.4 5 -0.68 6 -0.68 7 -0.55 8 -0.54 9 -0.95 > 8 > 20 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 18 cation 1 18 donor 1 29 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 3 14 15 25 cation 3 14 16 24 cation 3 16 17 28 cation 4 3 11 12 13 anion 5 14 15 24 25 26 rings 5 4 19 20 21 22 rings 6 16 17 24 26 27 28 rings > 29 > 3 > 1 > 0 > 0 > 0 > 1 > 3 > 02AC074E00000001 > 58.6916 > 102.16 > 10319926 262 18409453583383502830 12107183 9 17826784838205599506 12422481 6 18115019706830052038 12467345 10 18187359901004595602 12596602 18 16805614714735395953 12788726 201 18189914152484096292 12838862 33 18336254666628066125 12969540 114 16558751217437532190 13402501 40 18273214200828053592 13914758 101 16805590474514957591 14117953 113 18334860476766728125 14251764 30 12829491454294746176 14466204 15 18409729539231968040 15238133 3 18335426789969022740 17818456 19 18335419080481575420 17980427 23 17968391134131350575 21033648 29 18201730573418556690 21756936 100 18343011199280624598 21859007 373 18342460292837299748 23559900 14 18196109771114601478 238918 7 18271528598242153380 24771293 8 18341620266518765985 25019877 29 17345765221319656879 2838139 119 18411694387975175053 392239 28 18335430075339624433 9981440 41 18408891707187879819 > 524.76 14.28 4.13 1.42 20.4 1.94 -0.18 5.53 6.44 -4.93 -0.97 1.94 -0.32 0.33 > 1071.617 > 307.6 > 2 5 10 $$$$