87674 -OEChem-10101915453D 50 52 0 1 0 0 0 0 0999 V2000 -0.4030 -0.0754 0.0932 P 0 3 0 0 0 0 0 0 0 0 0 0 3.1422 0.1097 1.9085 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 0.2533 -0.3051 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8369 -0.0057 1.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0250 -1.4414 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 1.4641 -0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9848 -0.3092 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 1.1381 2.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2421 0.1302 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3410 -1.4260 -2.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0757 2.5488 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0686 -0.9486 2.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7250 -2.5220 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 1.5799 -1.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 0.1481 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0039 -2.5012 -3.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 3.7604 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 -1.1323 2.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -3.5972 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 2.7915 -2.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3792 -0.0355 0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -3.5867 -2.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 3.8819 -2.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4689 -0.6758 2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 0.2466 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3784 0.2044 2.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8111 -0.9442 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7518 2.1068 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 1.1636 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 1.0659 3.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9250 -0.6132 -2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6925 2.4898 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1949 -1.3377 2.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -2.5731 0.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 0.7654 -2.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0884 0.6201 -0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2968 -2.4979 -4.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 4.6117 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3847 -1.6363 3.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6034 -4.4453 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 2.8879 -3.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2795 0.3131 0.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9570 -4.4256 -3.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1447 4.8261 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4387 -0.8215 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7908 -0.5745 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 1.2022 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4367 0.3070 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1011 1.0089 3.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2339 -0.7385 3.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 9 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 27 1 0 0 0 0 5 10 2 0 0 0 0 5 13 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 13 19 2 0 0 0 0 13 34 1 0 0 0 0 14 20 2 0 0 0 0 14 35 1 0 0 0 0 15 21 2 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 16 37 1 0 0 0 0 17 23 2 0 0 0 0 17 38 1 0 0 0 0 18 24 2 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M CHG 1 1 1 M END > 87674 > 0.8 > 3 14 12 1 5 4 15 11 8 17 10 2 6 21 20 18 19 16 7 9 13 > 39 1 0.42 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.06 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.14 6 -0.14 7 -0.14 9 0.66 > 7 > 4 1 3 acceptor 6 5 10 13 16 19 22 rings 6 6 11 14 17 20 23 rings 6 7 12 15 18 21 24 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001567A00000003 > 58.886 > 20.298 > 11578080 2 17695941858698590656 11582403 64 16677747877714331104 12082328 90 17677881355134036890 12156800 1 17127627705935723654 12422481 6 18339923710384177954 13681431 1 17905934410959760679 14022347 108 17608403188824117825 14028597 1 16537638725725370008 14817 1 14463508360269793742 14863182 85 17843992384022126443 15219462 58 17680694930940604594 15238133 3 16734693866277993521 15775530 1 17906172854126363060 15878777 1 15400275942011752478 17980427 23 18266739263336449803 17980427 26 17102289507713205572 20600515 1 17313382271486947311 229495 10 17486470630363426365 23419403 2 17767689360344767678 23557571 272 18044107756399616005 25222932 49 12266737484517088186 298252 57 17330319397577845725 3052486 1 17318188125417625885 394222 165 17540850559691427737 469060 322 18192404541688554814 497634 4 17412997132064384520 5080951 261 17341488100024000418 550186 7 18116421541242593344 57527452 28 17629736080840282231 59755656 520 17346588699883780522 68419 9 17332245810584497421 81228 2 17900279506731363145 9925002 15 17838043067826169116 9981440 41 17480819132064940656 > 527.18 6.09 4.32 3.72 1.76 1.11 -0.29 -0.69 8.81 0.35 -5.55 1.35 -0.8 1.65 > 1106.308 > 294.2 > 2 5 10 $$$$