337313 -OEChem-04252402173D 89 98 0 1 0 0 0 0 0999 V2000 5.5274 4.5488 0.6905 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 -0.5697 1.4644 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 -0.8724 -1.9521 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1520 1.1973 0.1396 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -2.1701 0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9580 -0.8071 2.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 -0.9858 -1.7956 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0301 2.1915 -0.4152 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 0.4784 -0.2920 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2904 -0.3763 0.0525 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9336 -0.7381 -0.5410 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5250 0.1206 -0.9586 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0312 -1.2624 -0.3393 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2486 -1.3953 0.6509 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9002 0.8948 -0.4953 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3563 -2.1110 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5445 1.7761 -0.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9524 -2.4172 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9517 2.0842 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.3496 -0.6044 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7067 0.8903 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7185 0.7341 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7078 -1.0688 0.8108 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8339 0.1099 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5300 0.0862 -2.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0983 0.1356 -0.0624 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8658 -0.6536 -0.3958 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9249 0.9665 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4673 -1.7656 0.6200 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3579 -2.7777 0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3666 -0.8839 -0.0241 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3124 0.7776 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9485 -2.2233 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3943 2.2649 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1178 1.8761 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4671 0.6653 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9468 0.2188 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5384 -3.4596 -1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3808 -3.8741 1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5995 1.6436 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1971 3.3742 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5633 3.1546 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6040 -0.2868 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6674 1.9200 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7941 -0.0607 1.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -1.1992 0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 -2.4533 0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0992 0.7650 -1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 -2.9216 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -2.1675 0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6312 1.6927 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 2.6386 -0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -3.3449 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -2.5862 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 2.4063 0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 2.9459 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6977 -1.7297 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6215 1.1040 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4378 -0.1626 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 1.4960 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3041 -1.9450 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7913 1.0645 -2.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -0.1504 -2.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1980 -0.6588 -2.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0657 -0.1556 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8146 -1.5965 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2198 -1.3195 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4003 2.9816 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0211 -1.0404 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1747 -3.0818 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 -2.4548 1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4768 0.0041 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3792 -2.8201 -1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 -3.9298 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 -4.2529 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5535 -4.5800 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3202 -4.4367 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 -3.4401 2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1144 1.8842 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9850 2.3178 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7610 4.3664 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2627 -1.7236 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5660 -0.6934 -1.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5664 -1.1175 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5765 0.2031 0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6730 2.2796 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8694 2.6315 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0813 -1.0754 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2412 0.7320 2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 66 1 0 0 0 0 4 15 1 0 0 0 0 4 26 1 0 0 0 0 5 20 1 0 0 0 0 5 30 1 0 0 0 0 6 23 1 0 0 0 0 6 72 1 0 0 0 0 7 27 1 0 0 0 0 7 82 1 0 0 0 0 8 21 1 0 0 0 0 8 34 1 0 0 0 0 8 68 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 46 1 0 0 0 0 14 23 1 0 0 0 0 14 47 1 0 0 0 0 15 19 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 21 24 2 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 26 1 0 0 0 0 23 61 1 0 0 0 0 24 28 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 36 1 0 0 0 0 26 65 1 0 0 0 0 27 29 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 32 2 0 0 0 0 28 34 1 0 0 0 0 29 30 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 38 1 0 0 0 0 30 39 1 0 0 0 0 31 33 1 0 0 0 0 31 37 1 0 0 0 0 31 69 1 0 0 0 0 32 35 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 41 2 0 0 0 0 35 40 1 0 0 0 0 35 42 2 0 0 0 0 36 43 1 0 0 0 0 36 44 2 0 0 0 0 37 40 1 0 0 0 0 37 45 2 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 40 80 1 0 0 0 0 41 42 1 0 0 0 0 41 81 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 M END > 337313 > 0.8 > 1 2 > 42 1 -0.18 10 -0.04 11 0.38 12 0.18 14 -0.05 15 0.38 2 -0.3 20 0.46 21 -0.33 23 0.38 24 -0.18 26 0.42 27 0.37 3 -0.68 30 0.28 31 0.12 32 -0.11 34 -0.15 35 -0.14 36 -0.28 37 -0.25 4 -0.56 40 0.28 41 -0.15 42 0.18 43 0.14 44 -0.3 45 -0.3 47 0.1 5 -0.56 6 -0.68 66 0.4 68 0.27 7 -0.66 72 0.4 8 0.03 81 0.15 82 0.4 86 0.15 87 0.15 88 0.15 89 0.15 > 3.4 > 20 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 cation 1 8 donor 3 30 38 39 hydrophobe 4 27 29 31 33 rings 5 12 13 20 21 24 rings 5 8 21 24 28 34 rings 6 27 31 32 35 37 40 rings 6 28 32 34 35 41 42 rings 6 9 10 11 15 17 19 rings 6 9 11 12 13 16 18 rings 7 2 4 10 14 15 23 26 rings > 45 > 12 > 1 > 0 > 0 > 0 > 1 > 1 > 000525A100000001 > 189.0203 > 102.254 > 10 15 18334857255377315744 10411042 1 18051695435231876182 10533779 47 18263097560951560291 10580692 12 18410012139732787697 11456790 92 18334849503478078144 11534866 41 17458062651247197218 117089 54 17908713834854259174 12128747 34 18187646843268899829 12522641 24 18272649064773215048 12741549 16 17530959173079215212 13383668 362 17968954122786774355 13617811 41 15357698565391145127 13782708 43 17603864451869091818 13811026 1 18259987107070605659 14347424 109 18412543227931461144 14394314 77 18342457084091307577 14415360 78 17395559607439746957 15064986 96 18059575715954652942 15131766 46 17912920875062693377 15328829 1 17775850120340153867 15392192 104 17823991223556045277 1577012 14 18059292183720216765 15840311 113 18411983567690574956 16112460 7 18340492174938808323 18608769 82 18333731338453958931 2026 5 14708030087850305640 20511986 3 17774434009678061572 20554085 129 15123790677816775492 21130935 74 18336269028676762595 21716022 299 14259972476502305814 21792934 111 18408880729013963845 23576562 1 11455020603381087018 24771293 8 18129080386697262328 3178227 256 18335697261445165040 3411729 13 18411420648171020702 350125 39 18409730659759340429 394071 54 18272937115835218886 4073 2 18188214316076318883 4093350 32 17418376870290823478 4112364 45 18130783499315773460 4144715 1 18263372386828194587 4149490 64 18334860558708320555 4760202 170 18340195320613060541 5104073 3 18336832979230606081 5109719 28 18411989087277223832 6086070 43 16916780855574132203 99344 41 18412825789893437771 > 887.75 23.49 3.9 1.36 34.69 0.86 0.15 4.91 -8.83 -7.37 -0.58 0.15 -0.41 0.5 > 1995.256 > 468 > 2 5 10 $$$$