5318287 -OEChem-05241308053D 81 85 0 1 0 0 0 0 0999 V2000 6.8461 -1.3626 -0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 0.9115 0.1863 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2163 -0.4915 0.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7871 -0.4961 0.6343 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9755 0.6598 -0.4269 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4526 0.3938 -0.4805 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3735 1.8171 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7452 -0.3308 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8757 1.8247 -0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 -0.3196 0.5115 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0219 0.3087 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 1.1100 0.4567 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7332 2.0114 -0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3978 -1.4039 1.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3077 -1.9550 0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 1.8897 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4220 1.6496 1.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0908 -1.2401 1.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4301 -1.1924 -0.6977 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1465 -0.0367 2.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -0.0009 -1.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 -2.0723 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -1.2771 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 1.0656 0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3934 -1.3174 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9304 0.1165 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7710 1.0168 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4835 1.0104 -1.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6014 1.8540 1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8238 -2.1479 -1.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9769 -1.9949 0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1388 -0.9720 -0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1007 -0.0339 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0043 2.8497 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2778 1.5053 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3457 2.4463 -1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0733 2.3288 0.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5775 -0.7398 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 2.5265 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 2.7017 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6666 -1.2438 2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6296 -2.4523 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 -2.3886 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9510 -2.5846 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6804 2.9015 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5122 1.4211 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0230 2.6622 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2071 1.1252 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3924 1.7927 2.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6640 -1.9304 1.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -1.5841 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3261 1.0367 2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3760 -0.2854 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0516 -0.5158 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 0.5228 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6013 -1.0493 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8870 0.0122 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 -1.8563 1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -3.1185 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 -0.9939 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4690 -2.2914 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8071 2.0737 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8840 0.7737 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0279 0.1105 -0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6468 0.5136 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8399 1.1137 0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 2.0319 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 0.4794 1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5462 0.8251 -2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9233 0.6425 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 2.0967 -1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9700 2.8853 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1030 1.3586 2.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5385 1.8915 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4407 -1.7139 -2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4476 -3.1751 -1.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9156 -2.1958 -1.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0710 -2.0362 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6117 -3.0241 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7141 -1.4723 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1423 -1.1724 0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 81 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 6 1 0 0 0 0 4 15 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 10 38 1 0 0 0 0 11 19 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 12 29 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 19 22 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 25 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 25 30 1 0 0 0 0 25 31 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 28 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 31 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 M END > 5318287 > 0.8 > 1 9 2 6 11 10 21 16 4 12 13 7 25 23 17 14 20 24 18 3 8 5 19 15 22 > 9 1 -0.68 10 0.14 14 0.14 18 -0.29 19 0.28 5 0.14 50 0.15 8 -0.28 81 0.4 > 2.6 > 9 1 1 acceptor 1 1 donor 3 11 27 28 hydrophobe 3 25 30 31 hydrophobe 6 10 12 23 24 25 26 rings 6 2 3 4 6 7 9 rings 6 2 3 5 8 14 18 rings 6 4 6 11 15 19 22 rings 6 5 8 10 12 13 16 rings > 31 > 4 > 4 > 0 > 0 > 0 > 1 > 1 > 0051268F00000001 > 142.581 > 45.754 > 10 15 12535626068530296782 10595046 47 18411138034642880494 11524674 6 16343701041486457143 11545043 162 17346598556200572401 11578080 2 17272278322120653370 12011746 2 17821728342499655783 12107183 9 17763466114902790441 12166972 35 18272373100218374616 12236239 1 18343303660477813980 12516196 113 18411980269250747200 12596602 18 17988924474676961920 12788726 201 18263363582003359040 13533116 47 18270118044792871000 13583140 156 16558746772330678721 1361 2 18409730655887197598 13782708 43 16917066672298692111 14347332 77 18342173371625838061 14528608 73 18187365436874613006 14787075 74 18333733506990378953 14790565 3 17968667007869696692 14840074 17 17458068166011273055 14856354 85 17703794721684622773 14955137 171 17775282772309021328 15082195 135 17751091421207965676 15183329 4 18186520990517221270 15788980 27 18113621157539698569 15799311 1 18200888287356115359 17349148 13 18272374178597556585 17844677 252 17704072897535937880 17857418 61 18409727365577453135 18681886 176 18411415137859959200 18927931 339 17917712418645995623 19958102 18 18187641409887831222 20028762 73 18412820270491814566 20775438 99 17549234370566509511 21033648 29 15195280876910733019 21236236 1 18411139121791956371 21267235 1 18335143120538473363 21424621 283 13840807883643717231 221357 26 18334573538200667500 22393880 68 18114453470683304445 22950370 63 18412263913048636300 23522609 53 18194994926475008404 23559900 14 18262516021752011441 23569914 152 16378839044771458927 23569943 247 18046346332331764434 24771293 8 18335135440831675060 3004659 81 18260268517422301098 34797466 226 17417817287665699296 350125 39 18409729556506906033 3633792 109 18260257560865679917 397830 11 16557885948931029034 4015057 19 18040724700544120913 4073 2 17967822672954192458 4325135 7 18259704480398977526 4340502 62 13912321283159490640 497634 4 18341332210850180765 504579 68 18336536175758241791 5104073 3 18342736295382279320 6086070 43 17917979569838787089 7495541 125 17847057809027696680 > 632.1 15.73 2.35 1.6 1.45 0.15 -0.03 5.51 4.19 -0.81 0.02 -0.04 -0.07 -1.29 > 1334.621 > 351.8 > 2 5 10 $$$$