53129319 -OEChem-04232415403D 54 57 0 0 0 0 0 0 0999 V2000 -1.1505 0.6767 -1.3139 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 1.7217 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7294 0.9135 -1.6103 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 1.1758 0.2967 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6061 0.1099 0.4851 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6077 -1.7681 -0.3244 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2188 1.3260 0.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 2.9627 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0548 2.0748 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4966 2.0996 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2539 1.0025 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 0.5614 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4807 0.9398 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3903 1.0451 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8415 -0.5071 -1.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3826 0.3898 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 -1.3071 0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8264 0.5522 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8260 -0.5019 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9715 -1.0999 -1.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2417 -0.6502 -1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3914 -2.2002 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1293 -0.0285 -1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -1.8150 1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0518 0.4394 0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 -3.5808 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9987 -3.1916 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 -4.0752 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 0.9085 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5612 1.8262 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 1.4494 2.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1830 2.7147 1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4052 3.6470 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1019 3.5763 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7748 1.6403 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3308 2.7340 0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7337 0.8213 1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 2.0691 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8778 -0.9288 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3822 0.7260 -0.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8522 -1.9236 -2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1187 -1.1145 -1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5938 -0.8540 -1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 0.7708 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -1.1746 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5959 1.2653 0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2162 -0.3775 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9560 -4.2810 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 -3.5716 1.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1530 -5.1462 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8702 1.2625 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7450 2.0787 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6878 2.7133 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2620 1.0520 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 2 0 0 0 0 3 29 2 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 19 2 0 0 0 0 6 22 1 0 0 0 0 7 29 1 0 0 0 0 7 30 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 8 34 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 19 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 29 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 53129319 > 1 > 1 199 102 218 239 80 146 166 135 99 261 136 119 156 142 120 36 224 139 204 109 69 113 241 236 177 116 169 9 141 84 154 211 225 16 246 91 213 61 147 197 244 179 92 183 194 13 74 203 98 125 184 38 201 159 46 150 68 181 21 240 212 185 127 134 202 126 17 243 53 67 254 164 196 145 149 44 144 255 193 124 122 64 3 175 58 245 18 118 57 140 262 257 106 226 96 171 77 206 208 100 217 111 214 70 223 237 207 209 25 43 215 130 86 158 210 52 40 229 105 85 71 82 66 250 170 27 65 123 15 258 167 238 186 20 81 233 110 172 160 189 32 148 219 33 163 101 221 23 112 165 195 137 121 75 191 259 180 174 227 51 87 29 247 107 95 205 231 24 178 131 103 39 12 192 62 34 6 2 90 232 222 256 251 14 83 228 162 94 216 198 143 157 230 19 252 49 56 50 76 79 114 133 173 234 41 59 104 89 117 8 60 129 128 48 138 97 11 264 188 176 93 235 72 26 88 5 30 78 42 182 132 152 73 155 4 190 45 168 263 220 253 7 242 63 28 115 248 153 249 35 187 55 47 200 10 161 22 260 54 151 37 31 108 > 38 1 -0.57 10 0.14 11 -0.14 12 0.12 13 0.57 14 0.36 15 -0.15 16 -0.15 17 0.12 18 0.63 19 0.39 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 0.06 24 -0.15 25 0.06 26 -0.15 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.3 39 0.15 4 -0.48 40 0.15 41 0.15 42 0.15 45 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.37 6 -0.63 7 -0.73 9 0.3 > 7.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 acceptor 1 7 donor 6 11 12 15 16 20 21 rings 6 17 22 24 26 27 28 rings 6 4 8 9 10 11 12 rings 6 5 6 17 18 19 22 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 032AB06700000001 > 87.8746 > 45.725 > 10595046 47 18201438038864096685 10906281 52 18337403690216226774 11007060 377 18272094923855408736 11135609 187 18334851693447246049 11991303 11 17458917044959998050 12107183 9 17405149522455500705 12236239 1 18201721704321847933 12788726 201 17917143893962070203 12925494 130 18125998519876940600 13631057 29 18342171211647827759 13726171 33 17560530482536654353 14190465 44 18265893752255027640 14767858 380 18411978078980709991 14931854 50 18341323436389997799 18608769 82 18337677529015924659 18681886 176 17131822192741098885 20511986 3 18269545049718072485 20554085 129 18270667728404478114 21033648 144 17967813817074752855 21054139 6 18412539925217323847 21424621 283 18411984641912563600 23516275 137 17487924257903564151 23569917 315 18408608033183249138 24771293 8 18413392051546927348 4258327 124 17896049909112006348 4516262 110 18337953373332785869 484989 97 18119248613229115891 504843 32 17677061246932290570 513202 73 10591503688592910756 5219985 9 10735879465578258418 5758199 1 18410858750305485560 6058803 2 17981600464995695147 6371009 1 18334296478873006124 6691757 9 18336553802298691298 9961470 85 18124030393567595880 > 579.85 17.73 3.61 1.39 23.27 3.52 0.21 -14.4 4.55 -0.33 -1.94 -1.2 0.09 -1.74 > 1252.054 > 314.8 > 2 5 10 $$$$