5318591 -OEChem-09272321073D 52 54 0 1 0 0 0 0 0999 V2000 3.7778 -0.6914 0.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8591 -2.4955 -0.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7928 -0.2447 0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3505 1.5302 0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 2.1177 0.4935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6638 -2.9082 -0.9441 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6422 1.6096 -1.8987 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9950 -1.7194 -1.5688 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4118 -1.8928 1.7474 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 -1.6270 0.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6104 -0.2198 0.1780 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6150 -1.6213 -0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6258 0.7973 0.7555 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2415 0.6519 0.1236 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9513 -2.9918 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0497 1.5365 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0339 1.1926 1.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7524 1.8868 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 1.1992 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4259 1.8935 -1.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 1.5496 -0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9797 1.5572 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9982 0.9012 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3744 0.9696 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4396 0.1998 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6958 -1.1057 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 0.8246 0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7007 -1.8137 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1554 0.1166 1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4305 -1.2026 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9758 -2.0107 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9254 0.0774 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6565 -1.3336 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5666 0.6920 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 0.9396 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8263 -3.3094 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 -3.7548 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8923 -2.1671 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3908 -0.9086 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1619 2.2307 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1676 -2.2222 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2666 0.9227 2.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5332 2.1748 -1.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 0.9435 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2082 2.1720 -2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 2.1342 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8687 0.2883 0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9422 1.8516 1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9165 -2.8420 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7207 0.5980 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3246 -2.6280 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4662 -2.7881 1.3712 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 10 1 0 0 0 0 2 38 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 14 1 0 0 0 0 4 16 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 15 1 0 0 0 0 6 41 1 0 0 0 0 7 24 2 0 0 0 0 8 26 1 0 0 0 0 8 51 1 0 0 0 0 9 30 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 46 1 0 0 0 0 23 24 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 M END > 5318591 > 1 > 1 245 2 201 173 274 36 212 44 97 142 251 235 116 249 19 133 136 58 154 141 222 264 8 257 16 166 95 11 239 128 275 108 240 260 27 223 52 72 189 3 76 202 23 77 244 162 217 216 53 123 51 213 259 219 120 83 158 54 197 100 237 277 55 227 230 150 90 5 175 34 165 4 43 99 272 48 93 159 110 255 210 184 114 254 211 138 102 14 134 178 61 199 25 284 276 180 278 208 9 176 32 89 200 151 172 78 49 33 220 155 103 252 104 270 119 147 131 169 117 160 148 171 74 246 31 109 98 30 42 167 15 191 161 84 225 88 218 214 106 6 68 271 192 40 130 18 20 279 12 273 187 94 122 107 224 70 62 228 113 258 153 65 268 135 69 75 226 13 144 45 46 174 7 145 248 215 57 41 59 121 168 177 181 101 56 206 17 164 85 204 10 26 64 281 170 105 129 280 143 38 82 79 198 205 265 63 163 96 256 118 221 241 111 242 50 203 71 266 207 126 22 132 86 263 194 233 196 137 28 156 261 115 21 243 267 234 39 66 91 185 247 146 81 269 73 179 182 37 253 60 282 92 250 67 186 80 140 283 127 195 232 112 24 124 29 193 190 152 238 236 47 188 139 35 87 157 262 229 183 125 231 209 149 > 45 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.28 14 0.56 15 0.28 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.03 22 -0.18 23 -0.14 24 0.47 25 0.09 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.08 38 0.4 39 0.4 4 -0.36 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 6 -0.68 7 -0.57 8 -0.53 9 -0.53 > 7.2 > 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 donor 1 9 donor 6 1 10 11 12 13 14 rings 6 16 17 18 19 20 21 rings 6 25 26 27 28 29 30 rings > 30 > 5 > 0 > 1 > 0 > 0 > 1 > 12 > 005127BF00000001 > 100.5245 > 81.263 > 10 15 15841834473304213681 10299344 5 18272090521419023401 10316853 100 18335425668756146754 10669705 251 18261403294847898523 10740516 88 18337405841494740922 11089746 13 9367351439835487433 11386260 185 11818995150586892986 11408170 108 18410858798763981295 117089 54 18044383966290852035 11991303 11 13551484691243919473 13533116 47 18201998829166808840 13668630 136 17603865650533881817 13673619 4 18260545632464400733 13685833 64 18408886230592536089 13782708 43 18335128770229876160 14028597 1 17203336585101141835 14556957 393 13912320154094957495 14767858 380 15213018241392669881 15183329 4 18343293773890353587 15289351 153 8718835280175328470 15352257 5 18410575093554005811 15510794 2 18333444344650131109 15510800 12 17895205432494333475 15721738 202 17988361473373915346 15799311 1 18339376252704762935 16110190 28 18131349713602719279 17780758 139 18131632279970478097 18335252 98 18335702775872358824 2026 5 18187363190475544227 20567600 247 18342449353038826823 21150785 3 12757149091520583569 21197605 99 18412262852888540294 21267235 1 17676487281067924497 21521721 280 18130219471710819488 21585482 310 17968104139815884051 21623969 137 18341613702658315222 22149856 69 18341900666703853544 2303208 19 18334289864522798965 23424784 1240 18341616953848844982 23522609 53 17345764121254621393 23569943 247 17680984090177687530 23576562 1 11603122589916274755 24771750 20 17607819597142925980 25269216 80 16877953720026748687 3178227 256 18202561804768539176 33382 64 18342455928602231776 3383291 50 17895196636327724859 4066623 53 14779268622734199998 46194498 28 18113051637020129316 465052 167 18202281390675150500 9831232 110 18261114032509112254 999808 66 18409729560796481679 > 564.56 24.97 2.89 1.36 13.03 1.64 -0.04 14.33 7.47 -2.26 -0.68 1.8 -0.14 2.08 > 1210.592 > 309 > 2 5 10 $$$$