56807699 -OEChem-05062413183D 47 49 0 1 0 0 0 0 0999 V2000 -2.5219 0.6499 1.2657 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2981 1.9976 -0.0870 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3320 0.1998 -1.3488 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2219 1.7614 -0.3207 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5764 0.4851 0.7929 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 0.0547 2.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8090 0.9662 1.8566 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -2.7471 -1.4761 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7584 -0.2792 -0.1390 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.9492 -2.6219 0.7862 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 -1.7341 0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1481 -2.0581 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0516 -0.9549 -2.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6877 0.2612 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 -2.4126 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8769 2.1371 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3355 -3.2805 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3831 3.4105 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2882 3.6436 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4543 -2.3081 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 4.2832 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 -2.4397 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 -1.2728 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 4.1984 -1.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 -1.5362 -0.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7235 -0.3692 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5322 -0.5009 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 0.4668 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3497 -1.9867 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1173 -1.9873 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0786 -3.0564 -1.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2569 -1.1747 -2.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9845 -0.8157 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5846 0.6794 -0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2019 1.0247 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2595 -2.2863 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -4.0446 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 -3.7956 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3662 3.7048 0.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 5.3267 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0945 -3.2404 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0702 -1.1645 2.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 4.0991 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 3.6834 -2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 5.2629 -1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9197 -1.6557 -1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8959 0.4335 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 18 2 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 M END > 56807699 > 1 > 1 169 44 18 131 14 201 200 196 103 3 163 90 149 223 132 121 189 120 84 179 184 100 186 79 188 108 53 16 187 37 142 20 34 167 161 67 85 15 28 50 80 99 152 83 191 148 178 112 94 202 229 13 197 69 5 88 138 36 226 136 124 206 164 117 39 140 207 109 45 168 129 183 64 65 89 116 139 159 17 48 105 128 181 130 155 220 7 122 31 204 212 22 81 93 135 224 190 215 97 107 134 52 54 62 211 177 141 77 71 102 228 137 82 118 26 30 199 146 176 9 218 86 8 21 213 46 51 57 11 127 98 63 145 171 221 174 208 110 123 125 76 58 195 68 156 60 198 70 126 33 12 23 193 95 147 41 6 209 157 92 40 75 2 113 35 133 56 173 101 66 114 73 111 49 144 29 72 203 153 227 230 25 42 182 43 154 210 27 4 185 61 217 38 165 106 143 222 150 205 96 10 59 194 231 74 19 151 78 162 175 115 170 87 119 55 91 216 158 160 24 192 104 180 32 219 47 166 225 214 172 > 33 1 1.5 10 -0.73 11 0.42 14 0.36 15 0.57 16 -0.02 17 0.44 18 -0.15 19 -0.14 2 -0.08 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.14 28 1.16 3 -0.34 36 0.37 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 5 -0.34 6 -0.65 7 -0.65 8 -0.57 9 -0.85 > 8 > 7 1 10 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 16 18 19 21 rings 5 9 11 12 13 14 rings 6 20 22 23 25 26 27 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0362D11300000001 > 44.0882 > 35.54 > 10087517 78 18340197614056323256 10498660 4 18409442566233128551 10670039 82 18411706478656136630 10871710 139 18411140195391297061 1100329 8 18192715776572533843 11211813 163 18192735375478951806 11513181 2 18130223731643216030 12100795 323 17904765479327693276 12539773 59 17846509140194040169 12553582 1 18408604781390988641 12788726 201 18337940225640781825 13122387 1 18410575046187994228 1361 2 17976814281900421397 13773456 30 17323775791891592892 13911987 19 18187646950479857422 14790565 3 17837205970886450961 14840074 17 18269003007607432393 151778 21 17403746549212292832 15210252 30 18262221313706391701 17492 54 18335129929781264723 17921350 177 17550950287088659318 20642791 239 18264188349432276567 20764821 26 18120649137328283868 21864079 5 18192434069425061234 22113638 7 18124870415733184614 22907989 373 17985529088560657893 238 59 16966306909021622445 25265897 201 17698752232025723221 35225 105 17630590237728424109 463206 1 18265615575026820485 469060 322 18265911305047836995 5048184 11 18123751950398958792 508706 21 18339085891604396358 5252454 2 18056763122028734617 6036956 94 18043256936264324212 > 534.53 8.75 5.39 1.56 8.81 4.6 0.13 -0.59 -1.8 -2.29 -1.18 -0.89 -0.24 -1.39 > 1112.843 > 306.7 > 2 5 10 $$$$