645932 -OEChem-04252416323D 61 63 0 0 0 0 0 0 0999 V2000 -1.0442 3.4027 -0.0497 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1032 1.0929 1.6380 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 0.8945 1.4509 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 3.6578 -1.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3853 4.5045 0.8298 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -3.0160 0.9932 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2820 -3.3732 0.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9553 -0.7717 0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1470 2.2497 0.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8748 -2.6744 -0.8612 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -1.3906 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2234 -1.5162 -0.7507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3826 -0.9137 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 0.4486 0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1912 0.9543 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -2.4696 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1072 0.2073 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5415 2.5221 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 -1.6054 -1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2031 0.6368 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 -3.5761 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6626 1.7590 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 2.5915 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8500 -1.1758 -1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5746 -0.0548 -1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9058 1.1346 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8446 1.0653 -1.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 1.8977 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 -2.8771 0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1694 0.3919 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0274 -1.7994 1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5537 2.0282 1.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3715 -1.6218 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0952 -2.6037 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3421 -1.1566 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1141 -2.4830 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9121 -2.1059 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6997 -0.8434 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6060 0.2406 0.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3098 1.0967 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 2.2483 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2084 -2.4868 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9759 -2.1696 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 1.4976 -0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -4.3932 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3463 -3.9975 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8477 1.6878 -2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5276 3.1734 1.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1408 -1.7157 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 0.2783 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9275 0.4730 -2.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 1.9591 0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7229 0.1871 -0.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 -0.5745 -1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8108 0.9773 -1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1730 -1.2140 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 2.4520 2.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4923 2.8087 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5871 1.7438 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 -0.8734 2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1409 -2.8742 0.8953 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 9 1 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 32 1 0 0 0 0 6 16 2 0 0 0 0 7 29 1 0 0 0 0 7 34 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 41 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 44 1 0 0 0 0 21 29 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 30 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 645932 > 1.4 > 1 118 33 113 175 30 209 12 212 145 71 75 40 214 131 39 213 134 90 183 195 185 178 220 224 144 153 164 23 155 89 217 111 176 196 208 17 171 210 102 119 197 86 154 136 42 124 104 123 190 65 78 45 191 101 79 159 158 19 181 126 97 201 109 46 142 6 88 84 222 215 127 180 188 150 96 205 193 184 122 147 49 41 187 125 172 103 203 177 219 24 148 94 95 43 35 173 91 204 160 162 169 135 83 207 138 168 189 56 174 62 170 48 106 107 73 221 139 27 85 206 151 218 192 38 140 99 223 58 143 34 80 57 167 152 165 31 82 93 44 18 105 156 179 202 77 92 120 129 81 20 112 121 186 87 5 200 69 7 22 163 132 110 15 47 199 108 11 198 149 55 100 116 68 115 216 141 26 137 2 98 70 211 182 25 13 54 64 133 52 114 53 67 76 194 130 51 117 166 28 50 157 10 146 29 128 161 16 36 3 63 66 61 72 9 59 8 74 60 14 21 32 37 4 > 47 1 1.45 10 -0.73 11 0.44 12 0.36 13 -0.14 14 0.57 15 0.42 16 0.57 17 0.08 18 -0.01 19 -0.15 2 -0.57 20 -0.15 21 0.48 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.04 3 -0.36 30 0.14 31 -0.15 32 0.28 33 -0.15 34 -0.01 4 -0.65 41 0.42 42 0.15 43 0.37 44 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.28 8 -0.66 9 -0.91 > 13 > 11 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 7 29 31 33 34 rings 6 13 17 19 20 24 25 rings 6 18 22 23 26 27 28 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0009DB2C00000001 > 68.1638 > 55.851 > 10429389 16 17986126123285103990 10675989 125 17108735463915632221 10864689 126 18339640019146651380 11014199 57 17834676371875871611 13402501 40 18411131429732336967 14040221 97 17911513509291061752 14117953 113 18339926013309919111 14765038 42 18127424362850094241 14931854 50 18339066091994826255 15001296 14 18187926218075921748 15968369 153 18059557110055735496 15968369 26 17836633133480023198 16067689 391 17342388371696958414 16067689 68 14260513427432711806 18608769 82 18412267255414316600 20764821 26 18336557100722817549 21360443 126 18261106349229363981 21796203 349 17829090724606091337 3052486 1 18260828211136475306 354706 132 18193290589405222580 469060 322 16950279615559435486 484989 97 18343312440335225758 508706 21 18337944692823988143 5171179 24 18125149683560733493 7237137 82 18261401056615367022 > 653.39 15.12 5.02 1.64 13.96 0.71 -0.17 -0.58 -2.85 -6.02 0.55 0.85 0.28 2.75 > 1368.307 > 370.1 > 2 5 10 $$$$