5283851 -OEChem-09232115463D 69 72 0 1 0 0 0 0 0999 V2000 -1.4020 -3.2202 -0.2116 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -2.7595 -0.9601 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7584 2.0908 -2.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5440 0.8785 -2.8133 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3661 -0.3600 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -0.9152 0.5090 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4046 -0.8410 0.1403 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2119 0.0944 1.0714 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6866 0.5245 0.4178 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2353 0.5919 0.7039 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6210 -0.0879 0.4561 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0076 -0.4807 -0.1405 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6414 1.5116 0.9345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 1.5450 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 -1.8833 -0.3975 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2537 -2.1106 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3651 -1.8755 -0.0717 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7060 -1.6053 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7429 2.0294 0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1951 -0.3339 2.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2355 0.0266 -1.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7948 0.4333 1.2729 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5418 0.3325 2.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 2.0415 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 1.2523 -1.5905 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1220 0.1358 0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 1.9290 1.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 0.7183 -0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 0.3376 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 -1.2862 1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4450 -0.4287 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5541 0.8333 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 0.4235 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0157 -0.6077 0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 1.8887 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1097 2.2277 1.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 1.3644 2.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2201 2.5634 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -1.6426 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0936 -2.6859 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0348 -2.7655 0.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 -2.2946 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2342 -2.1433 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2350 -1.8033 -0.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 2.5037 -0.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7362 2.6756 1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1820 -0.4162 2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6741 -1.3048 2.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7165 0.3908 3.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 0.2567 -2.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6977 -0.7454 -2.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8531 -0.0835 2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6228 0.3254 2.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -0.6277 2.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1225 1.1107 2.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8502 1.6056 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4479 3.0788 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1882 0.9347 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5066 -3.4475 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9541 0.5344 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2904 -0.9476 0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 -2.7726 -0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2554 2.4820 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9626 2.1057 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5784 2.3738 1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3786 2.8387 -2.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3908 0.3370 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1403 1.8111 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3767 0.6384 -3.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 59 1 0 0 0 0 2 17 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 11 33 1 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 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 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 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 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > 5283851 > 0.8 > 3 5 1 4 2 > 14 1 -0.68 15 0.28 17 0.28 2 -0.68 25 0.28 28 0.06 29 0.66 3 -0.68 4 -0.65 5 -0.57 59 0.4 62 0.4 66 0.4 69 0.5 > 6.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 29 anion 5 7 8 11 16 18 rings 6 10 12 19 21 24 25 rings 6 6 7 8 9 13 14 rings 6 6 9 10 12 15 17 rings > 29 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0050A00B00000003 > 108.9489 > 71.218 > 10498660 4 18340757200332849177 10670039 82 18410296878716234500 11135926 11 18271252621130003846 1200032 147 18194412082776015137 12011746 2 18060132137457212545 12236239 1 17894910733233949874 12596602 18 15357698569686748784 12788726 201 16916503628478547921 12954195 1 17703242715207885312 13540713 4 17986381411613666882 13690498 29 18126570252083505286 13782708 43 15698001825731146940 13911987 19 18338514145500015245 14211702 104 12031795772971308164 14251751 18 13830122897647340484 14790565 3 18056760919491889569 14840074 17 17894351059839909541 14931854 50 18130208386410596189 15052358 14 18272371953952326796 15064981 194 18411425029560538589 15183329 4 18271813406693668878 15188451 53 11671773875783706301 15575132 122 18040157318548298060 17913733 40 14129053725592989560 18608769 82 18341321293623511011 19958102 18 18272660004835308534 20567600 247 15051733067279557804 21267235 1 18201727309475923355 21279426 13 18202281424971299304 21637258 2 14333405632363179716 21709351 56 18409447020367298628 21756936 100 17240490247108212528 22122407 14 16588319284459070420 22393880 68 18272364308673156674 23379529 103 16484131886187784983 23559900 14 17988357161348036952 23569914 152 16625467169213187932 2838139 119 17240488035374460172 350125 39 18340200895395441571 4015057 19 16773510074926604200 4058900 60 18115589231940644931 4258327 124 17821449067332210829 5364581 5 11386659558551083934 56638632 10 15286499806394487142 59755656 215 18201720613980078630 59755656 520 17988375810048641315 6608658 132 18113615655697863676 > 567.46 14.54 2.5 2.09 17.74 1.25 0.79 -4.24 10.77 -2.67 0.07 0.73 -0.9 0.62 > 1190.501 > 318.4 > 2 5 10 $$$$