75051323 -OEChem-09042101043D 44 46 0 1 0 0 0 0 0999 V2000 -2.6143 -1.9986 0.2253 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7905 2.3051 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0791 -0.8036 1.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 -2.9266 -0.5538 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3642 -2.2457 1.6323 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 -0.5204 -0.4338 N 0 0 2 0 0 0 0 0 0 0 0 0 1.0928 -1.0478 -0.8601 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1273 -1.7203 -0.5707 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1887 0.7902 -0.9551 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6426 -0.6128 -0.4874 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4949 1.7350 0.2158 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1651 -0.4331 0.9435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6928 0.6293 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3855 -1.4802 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5254 0.8508 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -1.1511 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 -0.4014 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -0.0831 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1507 0.5418 1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5394 2.1213 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7510 1.1780 -1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7391 1.8032 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1685 3.4699 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7209 1.0937 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 -1.0244 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7791 2.5564 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 -0.3089 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9519 -1.2869 1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 0.4256 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1160 1.5265 -0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3561 -1.9663 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 -2.2624 0.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5111 0.6523 1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1102 1.2834 2.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7596 2.8499 -0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0037 -1.3543 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 -2.0242 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3349 -0.8009 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 0.3184 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3727 1.4141 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5672 2.5293 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1538 3.4603 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 4.2310 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2871 3.7756 -1.2155 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 8 1 0 0 0 0 1 17 1 0 0 0 0 2 11 1 0 0 0 0 2 35 1 0 0 0 0 3 16 2 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 16 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 75051323 > 0.8 > 1 191 172 111 71 140 199 173 237 83 61 3 192 30 235 222 190 230 149 64 35 167 131 156 142 224 41 91 117 47 13 148 195 65 189 188 135 84 162 86 94 102 209 130 221 234 21 231 194 31 217 110 155 175 11 203 132 5 96 187 93 208 229 137 128 177 79 50 82 87 204 48 42 123 43 115 81 14 178 89 213 29 62 146 88 152 236 107 145 219 238 124 202 66 205 113 105 182 59 19 127 106 126 75 143 133 12 220 18 16 186 159 239 74 179 212 114 161 233 120 214 69 92 129 240 185 70 193 151 4 206 181 225 164 39 168 25 101 171 80 215 116 201 196 100 170 160 40 144 119 180 68 153 210 9 85 33 99 78 72 163 216 6 121 112 97 76 139 125 17 73 141 2 118 54 60 104 227 53 138 51 223 77 198 176 184 26 211 95 226 207 20 67 197 241 38 45 169 136 122 32 57 27 150 58 15 218 55 147 7 22 23 24 56 158 166 63 154 174 37 134 157 46 108 109 232 44 103 183 90 98 34 200 165 28 36 8 228 10 52 49 > 26 1 1.45 11 0.28 13 0.27 14 0.27 16 0.87 17 -0.01 18 -0.15 19 -0.15 2 -0.68 20 -0.14 21 -0.15 22 -0.15 23 0.14 3 -0.57 35 0.4 36 0.37 37 0.42 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 5 -0.65 6 -0.55 7 -0.42 8 -0.79 > 6.2 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 5 9 10 11 12 15 rings 6 17 18 19 20 21 22 rings > 23 > 0 > 3 > 0 > 0 > 0 > 1 > 3 > 0479313B00000001 > 36.5185 > 51.427 > 10014705 185 18410292514802225055 10928967 22 10665232583028547064 11089746 13 18341888568054981598 11405975 8 18408042892669256578 11552529 35 14346949493534472633 12107183 9 18190451663330542442 12596602 18 17676486202418885736 12633257 1 17458063776528036966 12969540 114 16415481583978684734 13073987 5 18188207706058431250 13103583 49 11891627758808846621 13583140 156 17846777451064606534 13941219 33 8142088689081814389 1420 369 9439108858661553181 14216079 64 8574415527532280073 14251732 14 9367055722968256736 14251758 9 17313661547403823026 14251764 30 8862932892507089013 14251764 38 18337673147400384448 14251764 75 17911527498110424641 14739800 52 18338779187583562432 14848178 96 18342740684981299480 14950920 106 14201696246726407365 14951699 99 18187089494412476772 15463212 79 18335134289711582227 17780758 139 12540688224037311269 17844677 252 18339087098268790462 17868525 174 18340764828896419282 17959699 21 18342175553163223826 193927 3 11023814090007531133 20621476 21 10881677967043376456 20715895 44 18268710511006200656 21054139 6 11959730452518907404 21315763 191 8862675619923753318 21388113 180 17843670295814001816 21401589 2 18337964394197229801 22950370 63 8718822111014457158 235170 7 15339122312066164020 23559900 14 17987805099158283766 268830 7 17095528434867985846 283562 15 18261672692582437403 2838139 119 18339638928493873189 341906 21 18411138073672171528 3459 39 18117538674847371929 3737641 26 8790611432768933612 5104073 3 18113897187035948658 5283173 99 18342172258807445209 6328613 192 18260842505557809220 633830 44 17603595135802351634 7064713 232 18261680281166689861 7970288 3 9077955573169734453 79837 15 17822299036295859331 8863177 126 7997969081363661628 90127 26 18339091479225226454 9981440 41 18410576163370556683 > 438.76 14.57 3.04 1.28 6.35 0.55 0.23 9.66 -0.13 -3.7 0.11 0.12 -0.05 0.43 > 915.024 > 251 > 2 5 10 $$$$