4369270 -OEChem-05042412563D 61 65 0 1 0 0 0 0 0999 V2000 -0.5692 -3.1359 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5663 2.0572 1.0182 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0746 1.7315 -0.7522 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7228 1.1208 0.7332 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3128 -1.7302 0.2026 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1369 -1.4684 -0.3182 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4350 0.0464 -0.4967 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4197 -0.9169 -0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9195 0.3426 -0.9420 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9177 -0.3634 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3826 0.7430 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -0.1153 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 0.0234 0.5190 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1953 -2.1706 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5209 -1.3807 1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 -1.8668 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9299 -0.8137 1.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2271 1.8691 -0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5103 -1.8456 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9605 0.2904 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 -0.1693 -2.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2597 2.5113 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 1.7957 1.3862 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3902 0.5639 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 1.4499 -0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4848 0.3439 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5675 1.0878 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2064 -1.9492 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3109 0.4962 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9301 -0.2646 -0.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8122 1.0957 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0461 1.6565 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5674 0.5186 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5068 -0.8228 -2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3634 0.8912 0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0549 -3.2570 0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0693 -1.8937 1.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 -0.6077 2.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4088 -2.2436 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3179 -2.3238 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 -2.3593 -0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 -1.6344 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0590 -0.2177 2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5092 2.4122 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 2.0322 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -2.4153 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -1.2911 -1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0698 -2.5649 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0212 0.1150 1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7543 -0.1904 2.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -0.0953 -2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8913 -1.2133 -2.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6474 0.4202 -3.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5611 3.5600 0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 2.5154 0.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0859 2.2010 2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -3.6201 0.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1172 2.3885 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 0.9767 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6097 -0.2488 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6933 3.0211 1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 57 1 0 0 0 0 2 23 1 0 0 0 0 2 61 1 0 0 0 0 3 25 1 0 0 0 0 3 27 1 0 0 0 0 4 27 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 M END > 4369270 > 0.8 > 1 2 5 3 4 > 14 1 -0.68 13 0.14 2 -0.68 23 0.28 24 -0.28 25 0.42 26 -0.14 27 0.71 3 -0.43 4 -0.57 5 0.28 57 0.4 60 0.15 61 0.4 > 3.6 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 5 3 24 25 26 27 rings 5 5 8 13 15 17 rings 6 5 6 7 8 11 12 rings 6 6 7 9 10 14 16 rings 6 9 10 18 20 22 23 rings > 27 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 0042AB7600000001 > 93.9402 > 51.012 > 10498660 4 15338834330630295976 10692045 39 18263633001164670970 11089746 13 18343863294774238974 11578080 2 18270401710566581466 11640471 11 18060701719035454146 11796584 16 12180140743729591793 11961588 58 16916776422666722569 12166972 35 17488464070603676490 12403259 415 18341063989699128659 12422481 6 17749655303743604476 12553582 1 17531245084672018732 12633257 1 16225765250430784072 12670546 177 12607409905241335816 13140716 1 17895195545305654674 13224815 77 17604992688253766278 13533116 47 18336268925001220971 13544653 18 10881405339756843309 13583140 156 18339369651039615283 13675066 3 18186520986264198735 13692114 37 18113904896803633747 13965767 371 18114730629803230456 14178342 30 18043532930957001978 14251764 30 8430313545895297209 14955137 171 17974843969795290058 15183329 4 10735880543936712267 15238133 3 17967819353477475652 15664445 248 13110665169151893226 17349148 13 17022908964798048679 17492 54 15554448526124153176 1813 80 8286196137352555915 18222031 100 8646766681961858153 192875 21 17060063609756908560 193927 3 8935000395271568973 20157964 124 18343863290864529725 20715895 44 18130785599481051857 20775438 99 9798820637366749368 21033648 29 18336558195269727392 21421861 104 15357699712643239508 21452121 103 18334571304764822160 21475661 188 18041273262589085821 21756936 100 17765710609837798596 21792934 111 17822583690930314337 22122407 14 18128830642591217257 22149856 69 18117585997719693065 23227448 37 18271240625058921095 23559900 14 17823147743297393218 2838139 119 17561358495943288240 3004659 81 11815897833871433756 3472631 163 18060135461767310853 34797466 226 17703794704541780541 350125 39 18188211979561193508 4340502 62 18259991457497793859 465052 167 12324252645991909865 474 4 18272367585754114250 495365 180 18411703171003908210 5104073 3 18335416885147087539 513532 50 18201727228166534862 58807428 26 17603859014060615898 633830 44 17631465496460771635 7808743 9 18044670929850092900 7970288 3 8358272448747865960 8509985 295 17095249120196839629 960060 61 14117517636176490785 > 532.17 11.28 2.57 1.72 9.56 0.45 -0.25 -8.08 2.81 -1.31 0.3 -0.73 -0.06 0.59 > 1150.255 > 291.3 > 2 5 10 $$$$