71762207 -OEChem-04192423133D 49 53 0 0 0 0 0 0 0999 V2000 -6.3570 -2.4899 -1.1270 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0039 -2.6851 1.0039 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9674 -2.0955 0.2797 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6678 -0.0512 -0.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 1.4596 -0.1733 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3231 -0.4739 -1.1228 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6612 1.0573 -0.6665 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7672 -0.6176 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9363 -0.1817 -0.0475 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4686 2.1493 0.2535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2404 0.3080 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5083 0.7213 0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8805 1.1168 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0159 0.2956 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0575 -0.5689 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1241 0.6735 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6601 1.9163 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3833 -0.1421 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7160 2.3172 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0557 -0.8841 -0.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5505 2.7123 1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2991 1.5324 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -1.8276 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4177 -1.0013 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2276 -1.2224 -1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8579 -2.6667 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6271 1.8623 -1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1661 -2.2527 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6242 1.1266 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2414 -0.4661 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2061 0.4892 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7573 1.7935 0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6317 -1.9043 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 -1.0455 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6256 2.2408 1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 2.9669 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8672 -1.5534 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6702 3.6366 1.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5315 2.2255 -1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7985 -2.1868 0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 -2.1369 -1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1250 2.4623 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6587 -3.6374 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9093 2.8127 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9850 -2.9119 1.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5179 -1.2426 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9750 0.2834 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2513 0.2536 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4423 2.6133 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 4 34 1 0 0 0 0 5 16 1 0 0 0 0 5 29 1 0 0 0 0 5 42 1 0 0 0 0 6 16 2 0 0 0 0 6 25 1 0 0 0 0 7 18 2 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 29 1 0 0 0 0 9 30 2 0 0 0 0 10 29 2 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 28 2 0 0 0 0 25 41 1 0 0 0 0 26 28 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 30 31 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 71762207 > 0.8 > 1 132 66 129 160 82 106 244 248 80 198 181 6 108 50 143 88 222 140 145 64 194 190 34 170 226 2 111 93 43 229 161 214 92 24 35 227 30 158 69 173 246 71 136 182 79 211 159 135 51 40 157 52 200 124 188 131 151 199 116 215 164 14 123 231 91 138 90 191 245 243 59 42 177 96 202 238 189 115 205 99 172 137 175 17 20 242 233 61 219 44 56 196 207 206 168 53 183 84 130 117 68 234 213 120 119 241 65 185 3 26 33 63 174 154 102 109 209 166 97 171 118 36 162 29 201 193 153 224 203 247 98 126 87 218 125 134 122 107 94 228 73 9 103 216 208 169 11 104 46 133 12 101 167 74 163 147 37 54 77 221 18 105 39 121 237 72 25 141 220 60 89 230 38 57 41 225 95 85 144 146 47 180 86 127 23 100 31 235 240 178 67 19 217 184 239 149 15 197 195 152 176 21 4 70 81 55 13 83 150 236 110 58 156 10 212 204 45 223 16 187 210 75 5 139 76 186 128 179 113 49 155 142 165 232 112 8 62 7 148 192 78 28 27 114 48 22 32 > 46 1 -0.34 10 -0.62 12 0.1 14 0.1 16 0.41 17 -0.15 18 0.31 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.1 25 0.16 26 -0.15 27 0.16 28 -0.15 29 0.72 3 -0.34 30 0.17 31 -0.15 32 0.16 33 1.16 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.4 47 0.4 48 0.15 49 0.15 5 -0.6 6 -0.62 7 -0.62 8 -0.9 9 -0.62 > 5 > 13 1 4 cation 1 4 donor 1 5 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 acceptor 4 5 9 10 29 cation 6 11 12 13 17 19 21 rings 6 15 18 23 24 26 28 rings 6 6 11 13 16 20 25 rings 6 7 14 15 18 22 27 rings 6 9 10 29 30 31 32 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 0447011F00000001 > 135.4629 > 66.031 > 10050765 1 17843673606726890325 10299344 5 18407761430112665315 11646440 116 16773799198934295512 11719270 70 18131069290412909086 11963148 33 18342451526066367550 12035758 1 17060336327279504276 12166972 35 18186805764488238908 12236239 1 18408324363440482300 13533116 47 18261393317864982280 13782708 43 18259981569849977871 14251764 18 18413669119211030278 14856354 85 18273218591138990373 15183329 4 17240479212899561483 15198563 99 16009020640993376399 15352257 5 18334576845462849931 18608769 82 18343018904209256399 19301679 30 18057607565019917574 19841028 212 18190458265170316058 21267235 1 18342740689940872460 21315759 40 18335145284173556845 21781051 124 18131361804046394910 21792934 111 18201991097719533928 21792965 169 18341331180236982614 22149856 69 17489043560328221483 23522609 53 18195556802976873041 23559900 14 18263359343556069513 3004659 81 18341618088590181404 3178227 256 18131078151383763817 335352 9 18131345302175583253 3383291 50 17917713513003423895 397830 11 15051149311903310367 4046055 25 18113901537268958500 4073 2 17822581611347822746 4098825 35 17968375650310407604 4149490 64 18186799210842138984 439807 62 18408041827232004331 44389302 135 18266731387016354338 54039377 194 18411983538464788094 6691757 9 15554439722084528263 68570916 9 18334862744313839421 99344 41 18336546014763828138 999808 66 18187654634930665619 > 622.44 25.42 2.9 1.02 4.04 0.62 -0.07 12.88 2.59 1.3 0.68 -0.28 0.08 -1.95 > 1402.547 > 325.3 > 2 5 10 $$$$