12004512 -OEChem-12061804013D 69 74 0 1 0 0 0 0 0999 V2000 -1.8794 -1.4042 -1.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9481 -1.3966 0.1028 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0222 -1.8856 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 -3.5751 0.3343 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9148 1.8725 1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0819 1.8654 1.5961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2674 -3.8106 0.2616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 -0.7074 -0.7379 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2336 -0.3050 -1.1370 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6789 0.9742 -0.3309 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1527 0.3344 -0.0544 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7596 -2.1429 -0.6466 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2091 1.3983 -0.4721 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2211 -1.4639 -0.8105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3355 2.1361 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 1.7191 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0701 0.1398 -0.0918 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7022 -1.0784 -0.9676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6484 -0.0485 -0.3821 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2697 -0.0512 -2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9772 0.3053 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6043 0.3987 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 -2.4394 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5499 1.9950 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5569 2.4909 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6463 0.8961 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8263 1.6315 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 2.5929 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2557 -0.8013 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 0.6130 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 -2.9124 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 2.0249 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 0.8355 1.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0639 2.5845 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0687 -2.7855 2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6160 0.6806 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0535 -2.9621 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -2.3167 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 2.8094 -1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 2.7471 0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4219 2.5037 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0381 1.7287 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -0.1242 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -0.8681 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 -1.9211 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8092 -0.0740 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3975 0.7637 -2.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 0.1782 -3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0419 -0.9409 -3.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 0.2858 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 1.1830 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 -0.5857 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6913 2.4749 -2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3201 2.7739 -1.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9351 1.2507 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 3.2844 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9022 3.4202 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7460 -1.0123 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2454 -1.7114 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3059 -0.6019 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 1.5788 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4583 0.6110 -1.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 -0.1769 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9837 2.3924 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1151 0.1655 2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7121 3.4483 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1440 -2.9790 2.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4506 -1.7893 2.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8214 -3.5193 2.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 31 1 0 0 0 0 4 23 2 0 0 0 0 5 27 2 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 31 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 26 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 22 30 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 28 2 0 0 0 0 25 56 1 0 0 0 0 26 32 1 0 0 0 0 26 33 2 0 0 0 0 27 28 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 35 1 0 0 0 0 32 34 2 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 12004512 > 0.8 > 1 > 31 1 -0.3 11 0.09 12 0.05 13 0.14 14 0.28 19 0.46 2 -0.43 22 0.06 23 0.72 25 -0.29 26 -0.18 27 0.49 28 -0.14 3 -0.43 31 0.66 32 -0.15 33 -0.01 34 -0.01 35 0.06 37 0.1 4 -0.57 5 -0.57 56 0.15 57 0.15 6 -0.28 64 0.15 65 0.15 66 0.15 7 -0.57 8 -0.04 9 0.09 > 4.6 > 11 1 1 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 22 29 30 hydrophobe 5 6 26 32 33 34 rings 6 13 17 22 25 27 28 rings 6 8 9 10 11 15 16 rings 6 9 10 13 14 17 18 rings 7 1 2 8 11 12 19 23 rings > 35 > 9 > 0 > 0 > 0 > 0 > 1 > 1 > 00B72CA000000001 > 134.8789 > 55.871 > 10006869 2 18197490727902158373 10674148 151 18342179973787215356 10675989 125 17767693759141144913 11007060 377 18122634018152465472 11135609 201 17060350643143896243 11578080 2 15768623517622979626 12422481 6 18408318882634860204 12633257 1 18409722946003416432 12788726 201 17416690150771580361 12930653 34 18338797943816876839 13140716 1 18339358664523879636 13583140 156 18341328981087170925 13782708 43 12829752017614516456 14178342 30 18262804106788658519 144659 39 17988929997999506207 14790565 3 18263651838759621884 15238133 3 18410865364539641836 15420108 30 18341601633658275998 15475509 84 17977378335575463672 16112460 7 18127137368476164529 17349148 13 17095522945520089854 1813 80 17095518530615645612 20511986 3 18201707445331144493 20715895 44 18201162031945795577 21033648 144 18412819167106667453 21033648 29 18187360970652529453 21421861 104 18042401344391867658 21859007 373 17898000244928884661 23559900 14 17987808384407248079 3411729 13 18341332210512356184 34934 24 18411139112927734743 350125 39 18410578379489213868 3633792 109 18189876683627158999 3680242 22 18261671489510578786 376196 1 17916299623049893608 392239 28 18193274324095046810 4144715 1 18341059604664678458 4340502 62 18342184349641595145 46194498 28 10879695572968089450 469060 322 17458898353103706783 5104073 3 18340199786702918938 59755656 215 18271253724793921220 6086070 43 17060328656483861345 9896288 288 18268432510779851987 > 679.2 12.37 3.75 1.75 5.71 2.4 -0.13 -7.7 4.71 0.06 1.11 -0.69 0.1 -0.74 > 1486.2 > 364 > 2 5 10 $$$$