49783217 -OEChem-03282417173D 41 42 0 0 0 0 0 0 0999 V2000 -8.0691 -0.6751 0.5114 I 0 0 0 0 0 0 0 0 0 0 0 0 5.9728 -0.2989 -1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2821 1.6542 0.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -0.2583 -0.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2790 0.5787 -0.4706 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9011 -0.1284 -0.5443 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4161 1.3714 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 1.5219 -1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0788 0.7815 1.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2213 0.2379 -1.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8692 -0.4908 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -0.5029 -0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 -1.0481 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0105 0.7841 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2127 -1.2892 1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2900 -0.2515 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0276 -1.2302 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9222 0.6055 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3971 -1.3516 -0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 0.4841 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0293 -0.4944 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 2.3702 0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 1.8302 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 2.3197 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7688 1.5282 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 0.5705 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9901 0.4240 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5712 -0.5538 -1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 -1.2953 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -0.8326 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4323 -0.2080 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2243 -1.9924 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5355 -0.3266 1.9451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7557 -0.3629 0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6031 -1.6898 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4440 -2.0114 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5123 -0.7872 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5470 -1.9045 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 1.3864 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9530 -2.1211 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7658 1.1618 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 31 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 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 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 M END > 49783217 > 0.8 > 1 21 8 22 23 28 9 27 12 13 24 19 34 32 33 36 35 6 5 25 20 29 3 17 2 7 11 30 4 31 18 14 16 15 26 10 > 24 1 -0.08 10 0.3 11 0.3 12 0.57 13 0.06 14 0.69 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 3 -0.57 31 0.37 37 0.37 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 5 -0.73 6 -0.55 7 0.3 > 7.2 > 8 1 1 hydrophobe 1 15 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 6 16 17 18 19 20 21 rings 6 4 7 8 9 10 11 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A1B100000001 > 42.1668 > 40.648 > 10 15 16128647557935756842 10299344 5 18186241732007327579 10354089 29 12319739167781229780 10591671 39 11458434522218060033 106641 1 16558743538025165090 10670039 82 12757420631589274391 10753850 27 18187361021774742408 11724838 91 12823286919027947565 12236239 1 18334861610231482793 12596602 18 16128654150315358674 12670543 26 14562526254704910280 12730499 353 14562531777711457200 13073987 5 16414929539073815347 13403585 85 16272209669871312153 13533116 47 18333731347297360872 13668630 136 17458346351433295019 13685833 64 18259984876937944107 13862211 1 18260264131917794058 14123256 10 12468355769689052227 14251752 14 18187923946090475829 14251764 18 17418094347500295673 14341114 176 15698000730493276538 14528608 73 11386368157730105087 15183329 4 14779541254051369792 15348495 7 16558740269376016619 15716309 27 18342173371103696003 19489759 90 17060342920850635139 19784866 140 17022900138207862100 19784866 240 18186802461272603264 200 152 17894914014140876172 21095086 128 17458065993760004571 21150785 3 14417853666126917987 21267235 1 18260268538137358849 21521239 73 16081365220772704370 21637258 2 18334005082589549100 21792934 111 17703788124894892553 22061861 79 16732700553878783687 221357 26 16008745814177646101 22224240 67 15195560204377441276 23035841 295 18409166615032649587 23522609 53 18191335751841112708 23559900 14 17095811035010576877 26918003 58 16415481562582865271 29717793 49 17748828501370113548 3004659 81 18342186586982070212 3411729 13 17559384967625284992 34797466 226 14851610994357200311 351380 3 18335135388584484195 4325135 7 11818992994149098955 46194498 28 16153428355044585782 465052 167 18260271866637065967 5104073 3 17559399252786153379 5283156 175 18113899342539662635 559249 180 18412543198462269199 59682541 35 17632285801461413146 59682541 52 12540965262808937424 6438161 24 17022894653929829258 > 417.42 21.36 1.41 1.25 7.46 0.12 0.07 -11.2 -1.86 -1.02 -0.06 -0.37 0.02 -1.54 > 837.61 > 248.8 > 2 5 10 $$$$