160883 -OEChem-05012417333D 56 59 0 1 0 0 0 0 0999 V2000 -4.0142 1.5239 -1.9261 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 1.0257 0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7422 -0.0068 -1.1862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5329 1.5553 2.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1820 0.2394 0.4390 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.9026 1.7729 0.3390 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4616 -0.1860 -0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0097 2.1524 -1.1313 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7287 0.9048 -1.9078 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4325 2.0027 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9405 -0.1830 -0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 1.1926 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6882 -0.0755 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 -0.4468 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 -1.5779 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3685 -1.9444 0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8020 0.4032 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5771 -3.4473 0.5517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0225 0.2927 0.8755 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4610 1.6849 1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1482 -0.4644 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2163 -1.8358 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0696 0.2412 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 -2.5306 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1019 -0.4537 -1.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1915 -1.8395 -1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 2.3018 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 -1.1676 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6076 3.1052 -1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1150 0.9202 -2.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2843 1.8257 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 3.0677 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 -0.4506 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 -0.9798 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 1.8100 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1531 0.4641 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 0.2821 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 -0.1159 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 -0.1989 2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6111 -1.5227 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 -2.1349 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5591 -1.9572 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7901 -1.5870 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9202 -1.4496 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1967 -3.8369 1.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0654 -3.9684 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6435 -3.6861 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 -0.2928 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6425 2.1882 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7561 2.3622 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4853 -2.3826 0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0223 1.3126 -0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 1.0011 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -3.6098 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8325 0.0830 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9943 -2.3806 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 17 2 0 0 0 0 4 20 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 25 2 0 0 0 0 23 52 1 0 0 0 0 24 26 2 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 M CHG 1 5 1 M END > 160883 > 1 > 2 6 34 30 26 42 33 11 32 46 36 14 45 17 44 10 43 47 35 19 16 18 21 3 20 39 4 23 37 15 40 8 29 24 13 31 41 25 1 5 9 7 12 27 22 28 38 > 29 1 -0.3 12 0.28 13 0.5 14 0.5 17 0.66 19 0.2 2 -0.43 20 0.28 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 29 0.1 3 -0.57 30 0.1 4 -0.68 5 -1.01 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 6 0.6 7 0.6 8 -0.05 9 -0.05 > 9 > 9 1 1 acceptor 1 18 hydrophobe 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 cation 6 1 5 6 7 8 9 rings 6 21 22 23 24 25 26 rings 8 5 6 7 8 9 10 11 12 rings > 26 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 0002747300000002 > 98.019 > 49.208 > 11545043 162 18410009897348337472 117089 54 17771361785681903230 11796584 16 18191585242654519606 12596602 18 17775291603236516755 12616971 3 16486970700287404264 12633257 1 16487249972025052548 12760667 363 18261965119635451963 13533116 47 18130508646840698746 13757389 114 17677608654206079253 13782708 43 18411981364494073679 14123256 34 18188497985997855483 14251764 30 18340771537266323683 14294032 229 17169262638817039549 14341114 176 17988644116439207832 14347332 77 18259984864274744119 14556957 393 15647059248556235599 14950920 106 17561372802653145483 15131766 46 16986297551081388449 15238133 3 13398638263814011458 15788980 27 17703785869583244484 17349148 13 16630239234693228780 17844677 252 18334865987362417956 18222031 100 17603584157501641020 18335252 98 18339364187782886826 18608769 82 18338799026254247442 20511986 3 12613038348640836008 20715895 44 8935006953686889666 21033648 29 18337378375515934400 21150785 3 17676494960273946478 22224240 67 12103579589341594595 22393880 68 18187357675932045434 2303208 19 18412544310067631534 23522609 53 18052014451573573088 23559900 14 18335415747001917380 268830 7 15913034469710214240 3004659 81 17531528797289948431 34797466 226 17894922836499548724 46194498 28 18113901619437215604 465052 167 17989212525691740334 474113 269 17916861461430167039 497634 4 18187933845805548469 5104073 3 17917992758865279832 59755656 215 18335421236313078043 59755656 520 18190462650094372337 636775 8 18270414815092791222 7495541 125 18343867693533023352 8863177 126 18343021133355721034 > 506.61 16.68 2.76 1.58 3.8 1.54 -0.01 13.53 0.58 -2.68 -0.25 0.23 -0.69 2.89 > 1066.536 > 284.7 > 2 5 10 $$$$