54693345 -OEChem-03282416563D 43 45 0 0 0 0 0 0 0999 V2000 0.9771 0.1843 -1.3470 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5252 3.1295 -0.8763 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7539 -2.7663 -1.6518 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0490 -1.7404 1.2246 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0642 -0.3999 -0.6333 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8622 -2.0175 0.6446 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 2.8808 -0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4428 -0.2244 0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6142 0.9501 0.6068 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9881 3.5619 1.0142 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 0.2491 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3860 -0.6183 -0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7470 1.5773 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 1.6830 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6774 -1.9942 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5861 -0.0674 0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 -2.4587 -0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8074 -1.5570 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4915 3.0805 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2840 -1.3929 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7594 2.3064 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8564 0.2664 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8246 -0.7253 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2522 -2.3847 0.6066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5224 -2.0508 0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4325 2.6735 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8319 -3.1191 1.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3054 0.9742 -0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 0.4281 0.8166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0604 2.6482 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7665 4.1035 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 -3.5005 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7130 0.6297 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1008 1.2834 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 -3.4341 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 -2.8268 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -3.6761 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2008 -3.2133 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9171 -3.7410 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 -3.4666 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3400 1.0486 -1.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6686 1.3279 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2301 1.6028 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 19 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 18 2 0 0 0 0 7 21 2 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 29 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 33 1 0 0 0 0 10 26 3 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 15 17 2 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 32 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 24 1 0 0 0 0 22 23 2 0 0 0 0 22 34 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 27 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 54693345 > 1 > 5 32 54 175 55 10 6 196 149 75 152 180 215 63 90 142 88 25 129 154 28 1 158 103 66 214 92 150 147 186 204 104 167 3 40 197 26 62 144 191 69 49 84 189 21 130 86 115 161 80 102 205 70 120 100 4 171 206 31 2 118 139 24 61 9 127 112 45 184 35 11 172 165 83 183 119 47 95 203 23 57 8 51 192 56 123 164 218 108 94 71 148 185 68 153 212 60 64 53 93 143 121 74 126 7 181 177 46 89 15 97 111 78 179 106 73 77 125 201 50 176 140 52 99 59 107 20 65 117 222 17 219 195 33 131 220 135 187 166 155 16 18 134 133 188 19 207 209 110 145 178 48 81 58 216 163 173 14 128 208 157 182 44 193 211 13 67 124 12 38 199 174 213 159 122 96 160 105 72 190 162 29 116 91 136 76 30 221 98 42 151 217 109 82 22 138 168 210 200 27 101 141 146 132 43 113 170 37 39 194 114 85 79 156 41 169 198 137 36 34 202 87 > 35 1 -0.08 10 -0.56 11 0.06 12 -0.01 13 0.02 14 0.1 15 0.12 16 0.12 17 -0.14 18 0.62 19 0.29 2 -0.29 20 0.08 21 0.57 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 0.54 27 0.28 28 0.28 29 0.37 3 -0.53 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.45 4 -0.36 5 -0.36 6 -0.57 7 -0.57 8 -0.49 9 -0.55 > 7 > 11 1 10 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 11 12 13 14 rings 6 16 20 22 23 24 25 rings 6 8 11 12 15 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 27 > 03428DE100000005 > 84.903 > 55.894 > 10366900 7 18342190985096964324 10483366 6 18116983396327962437 10693767 8 18055054713985280575 11578080 2 13263547927846625172 11828532 37 18115030826838387939 12166972 35 17748834033262032799 12553582 1 18194150523050341639 12633257 1 18269287772244235864 12838863 1 18337658742064463791 13140716 1 18412548674039812552 13402501 40 18407759226857889118 13533116 47 18410855468744509188 13642711 20 18190441806617994727 140371 6 18264496259463741161 14117953 113 18201159862660017223 14725015 67 18335976467735073258 14790565 3 18196096530875048793 15352361 1 18410577270801439159 17093844 170 18336262443985352504 20642791 13 18268996375502609532 20715895 44 18339923719501724079 21279426 13 18335697226990747565 21859007 373 17750495326749263053 23559900 14 18337953492710713713 23572383 38 18336261348852821771 3004659 81 18187081758426542784 463206 1 18271805782731560575 5104073 3 18341342170815673553 5283173 99 18335133177373003525 9709674 26 18341058427637274574 > 539.64 11.94 4.48 1.18 6.81 1.5 0.11 -3.65 0.65 -2.48 -0.75 -0.2 -0.32 1.44 > 1138.724 > 303.5 > 2 5 10 $$$$