68986425 -OEChem-04262408223D 60 63 0 0 0 0 0 0 0999 V2000 -3.8468 1.0889 0.6627 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 -0.3931 -0.8519 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -3.6659 -0.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7051 1.8187 -0.5213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9668 0.1601 1.9435 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4332 -1.9052 0.8951 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -1.7288 0.7451 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0538 2.1921 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 2.8953 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9290 3.2634 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 3.7615 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5724 3.9720 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5013 -0.1424 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -0.8825 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2310 -0.6549 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8676 -1.9072 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 -2.1349 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -2.6473 -0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5539 -2.4376 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -2.8568 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5181 -1.2129 -1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7221 -2.6591 1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9749 -3.9276 0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5270 0.4431 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 -0.3817 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0321 1.5079 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 0.1412 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 2.2706 -1.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7550 0.9040 -0.5963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2601 1.9686 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0131 1.7653 -1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5699 1.3854 -1.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 1.8878 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1266 2.2031 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6430 3.5396 1.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3110 3.9754 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 2.8522 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2543 4.7118 2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1543 3.2514 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5492 3.5279 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7361 5.0341 0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5319 -0.0766 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6970 -2.7645 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5280 -3.6264 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 -2.3027 2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2708 -3.6055 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4621 -0.6693 -1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7520 -2.1542 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1217 -1.3713 -2.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3931 -4.8722 -0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1327 -2.0867 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2900 -0.6821 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5297 3.1083 -1.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8154 0.6701 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9354 2.5637 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0605 2.7514 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 1.0266 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5117 0.4035 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 2.1019 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 1.3583 -2.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 21 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 26 1 0 0 0 0 4 31 1 0 0 0 0 5 25 2 0 0 0 0 6 19 2 0 0 0 0 6 20 1 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 68986425 > 1 > 1 189 131 51 198 216 118 213 157 218 153 206 129 20 185 92 191 146 174 90 170 201 120 115 13 161 166 112 91 68 147 2 169 59 11 75 43 186 66 130 61 21 202 53 179 177 140 200 154 79 63 99 45 192 6 124 194 74 111 188 77 212 152 72 57 88 101 62 175 143 204 117 84 205 30 196 71 184 15 70 48 133 110 50 142 160 5 119 207 134 8 24 215 82 181 187 19 95 113 182 195 105 132 64 164 58 80 17 104 210 73 127 103 60 150 106 76 173 12 102 83 155 141 108 208 122 171 176 87 172 96 193 78 214 109 211 97 44 158 65 156 183 94 123 114 29 138 14 125 126 197 149 137 67 199 165 144 56 54 139 34 98 69 36 40 93 178 49 27 151 25 42 81 116 203 100 7 107 33 3 89 39 209 52 168 217 135 167 32 22 9 136 128 46 31 35 162 16 23 190 85 47 163 28 55 145 148 41 180 38 18 4 159 121 86 26 37 10 > 36 1 -0.36 13 0.08 14 0.08 15 -0.15 16 0.05 17 -0.15 18 -0.15 19 0.43 2 -0.36 20 0.05 21 0.28 22 0.48 23 -0.01 24 0.09 25 0.54 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.15 31 0.28 4 -0.36 42 0.15 43 0.15 44 0.15 5 -0.57 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.73 8 0.28 > 11 > 9 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 5 3 6 19 20 23 rings 5 8 9 10 11 12 rings 6 13 14 15 16 17 18 rings 6 24 26 27 28 29 30 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 041CA63900000001 > 93.6514 > 45.679 > 100830 2 18338246963847963680 10439779 11 18410845582563471568 10670039 82 18413388752383276690 10677394 325 18195787606926380765 11513181 2 18200597990701449006 12355185 1 17986942145274857677 12422481 6 17823131221185667328 12788726 201 18341897445578179109 13111901 51 18263637369405296053 13165054 235 18264187150803689879 13617811 41 18266159790723364761 14068700 675 18269268135770063077 14394314 77 18411985763258321561 14784336 7 18123181566094317247 14790565 3 18333737935829771732 14840074 17 17603867844845335174 15001296 14 18044367451428720716 15064981 113 18059308638509678358 15183329 4 18408888464840608982 15297060 5 18201724994614723136 15575132 122 18411134715255633423 15705408 1 15827475582349133197 16112460 7 18187926235825223516 16991971 28 17772176764764256983 21049683 271 18265041605142048015 21298829 104 18334008398156868997 21458453 9 12974461040663227238 245318 6 18193572068460758201 474 4 18187639223733932690 6036956 94 18118130396728947125 6058803 2 18194946479708230907 6371009 1 18336815485696972832 6608658 132 18200861972608412327 9982175 49 17896053168554600708 > 619.24 15.05 5.37 1.61 8.22 0.27 0.09 8.3 -4.3 -4.57 1.22 -0.07 0.7 -4.85 > 1332.509 > 342.9 > 2 5 10 $$$$