51180508 -OEChem-05112408373D 38 40 0 0 0 0 0 0 0999 V2000 -2.3510 -0.2077 1.2518 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 2.0126 -1.4478 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4751 1.2470 -0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 0.6076 0.2657 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1140 1.4069 -0.7239 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0569 -1.3560 -0.5022 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0002 -0.5735 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0861 0.0503 0.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3930 -0.8727 0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3922 -1.8531 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 0.4302 0.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3574 0.9655 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 -0.3359 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 -0.5403 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4144 0.7034 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9782 1.2402 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 2.0475 0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9946 0.5478 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4742 1.8388 0.6485 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 -1.8501 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 -2.9034 -0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -2.6051 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1115 0.1493 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 -0.6431 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5754 0.9552 1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0485 -1.2753 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8574 0.0394 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3451 -1.6031 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0630 -2.2987 -1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 -1.6522 -1.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2142 -2.5975 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 3.0581 0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -0.0008 1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0294 0.3953 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0963 2.6769 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -2.0566 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 -3.9221 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8916 -3.3875 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 16 2 0 0 0 0 3 5 1 0 0 0 0 3 11 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 15 2 0 0 0 0 6 13 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > 51180508 > 0.8 > 1 32 23 31 35 34 9 20 15 36 11 13 26 16 28 8 33 27 21 18 12 24 29 30 25 14 10 37 17 22 6 19 4 7 2 5 3 > 25 1 -0.08 11 0.2 12 0.09 13 0.31 15 0.44 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.16 3 -0.34 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.49 5 -0.34 6 -0.62 8 0.18 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 3 7 9 10 hydrophobe 5 1 3 5 11 15 rings 6 12 13 14 17 18 19 rings 6 6 13 14 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 030CF3DC00000001 > 53.5312 > 40.628 > 10165383 225 18268992154621233984 10447042 23 18272646861734008037 10595046 47 18272372005592304297 114674 6 18260554377197183330 12107183 9 17696484987672931425 12236239 1 17632863018446813401 12596602 18 17418096533105847891 12623949 98 18200603488375470022 13073987 5 18272655632358270929 13150687 139 17824852112071718228 13167823 11 18273495667636354799 13533116 47 18343867723012167345 14211702 104 18188218727314141971 14251740 57 17988934318568256062 14251764 30 17771079202587344734 14252887 29 18333454218579523728 14565420 104 17915167134858652000 146900 427 17632571699442035816 15119646 104 18343582954492138919 15183329 4 11746929876498398035 15880784 105 18272092677845891267 17492 89 18127976308458992662 1768 124 18339926012983007759 17844677 252 18341900649629427113 17857418 61 18343300379787438103 17859628 70 18271247110692237966 1813 80 17313108531366866628 19377110 9 17704082793630951531 20028762 73 18201435844395356478 20397935 70 18343309158104511735 20511986 3 18059280046411526831 20645477 70 18408039594096845792 21033650 10 16010159670378137836 21065198 48 18131077004374541737 21197605 99 18341051942311406999 21267235 1 18271248227531135574 21285901 2 17894348856399984052 21304304 249 17895186689373325746 21673915 165 18412542149762762015 220451 1 18272661177218779489 22224240 67 18341888654328913200 22393880 68 17896311424911065447 23557571 272 17676202446667224500 23559900 14 17676780858513135625 239999 70 18040435499474795056 29717793 49 17821729446786552229 33824 294 18410854348491294034 338550 245 18337111280021217847 3421961 26 18339080381055704738 3663271 9 17988649605808079355 4073 2 18262241139629105051 42630746 31 18342740728152349432 4325135 7 18272651268349523419 4340502 62 18060131081369998680 46194498 28 17603587464826984741 463206 1 18339923830970803251 465052 167 18201159858665567494 5104073 3 18200308814679233689 5718773 13 18115583726099026866 5758199 1 18129940208716197216 7495541 125 17489583510911160001 8988823 20 18343301491529989657 9709674 26 18261117369693367785 9971528 1 18186524314806285733 > 430.81 15.65 2.6 0.96 23.31 1.3 0.01 5.58 2.14 -3.5 -0.48 0.39 -0.17 0.19 > 915.595 > 243.4 > 2 5 10 $$$$