54715991 -OEChem-03282420473D 48 50 0 0 0 0 0 0 0999 V2000 2.3772 -3.0818 0.8723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9747 1.6579 0.5855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0421 0.3386 0.3618 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7770 -0.3997 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3081 -0.6727 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4320 -0.0733 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4879 -0.9627 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 0.5499 0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7238 -1.8827 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9049 -1.2390 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3085 -2.0316 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9191 0.2328 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7851 1.5172 0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3393 -1.3560 -1.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8137 -1.3820 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5777 0.5964 -1.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.7695 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5958 2.4029 -0.8121 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6824 -1.6160 -1.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -1.2087 -2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1569 -1.6420 0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5913 -1.7590 -0.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5727 2.9076 1.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3947 3.5410 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3833 3.7933 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 0.4146 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2734 -1.2752 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3139 -0.9193 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 0.7885 -0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1026 -3.0369 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0461 1.0644 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -0.6370 0.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -1.3029 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4951 -0.2253 -2.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6404 0.8093 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1128 1.4850 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9117 1.1153 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1643 2.2156 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0389 -1.7102 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9025 -1.3397 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6042 -1.9656 -2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9435 -0.2120 -2.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -1.7550 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 -3.8161 0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6372 -1.9616 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 3.1087 1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2485 4.2298 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 4.6802 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 44 1 0 0 0 0 2 8 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 9 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 23 1 0 0 0 0 17 37 1 0 0 0 0 18 24 2 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 54715991 > 0.8 > 1 14 11 8 18 12 16 4 2 7 3 10 17 13 9 5 15 6 > 33 1 -0.53 10 0.03 11 -0.15 13 0.12 14 -0.14 15 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.29 30 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 0.14 43 0.15 44 0.45 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.12 7 0.08 8 0.62 9 0.08 > 5 > 6 1 1 donor 1 16 hydrophobe 1 2 acceptor 6 10 14 15 19 21 22 rings 6 13 17 18 23 24 25 rings 6 3 5 7 8 9 11 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342E65700000001 > 86.7863 > 30.446 > 104564 63 18413384320061436129 10670039 82 18334020489154334812 10871710 139 18409172094978201093 11578080 2 17272599155771358885 12156800 1 18124908722905415261 12236239 1 17631452431360752459 12422481 6 18055932996036274121 12553582 1 18339630252269753059 12788726 201 18409158900844001459 12954195 1 18272939284719707468 13140716 1 18049147058850807586 13149001 5 17266395573955684551 13540713 5 18191015712784970458 13583140 156 16229139432831793352 13911987 19 18115022025727750902 14251751 93 18272094864179404028 14840074 17 18201443643933737230 14955137 171 18122353646755490123 15849732 13 17917430990750836695 16087824 20 18338517436152430217 17138139 8 17335001917591527053 17357779 13 18341314682908901381 1813 80 18271251637107174607 21049683 271 17897168142301485935 21236236 1 18411140217087725200 21641784 216 18260271849815990948 22907989 373 18270387283560782005 23175994 123 18190174766888786231 23227448 37 18120094983499286390 23419403 2 11273086368390072525 23558518 356 18044085753003233874 23559900 14 18123755524698128216 23598288 3 18199174101483804743 238 59 16747589861544234341 25147074 1 18190451676294429106 283562 15 18409164419998296042 350125 39 18411142441612227136 352729 6 17697023748117450443 469060 322 18187370934322261745 5171179 24 18059004111642539400 59554788 170 18269272529352495992 6438718 38 18129651994513227407 70251023 43 18129649928365231662 7237137 82 18413674604174755212 81228 2 18263624213656223729 > 497.77 9.66 3.93 1.54 16.46 3.71 -0.75 -2.27 -2.98 -4.03 0.13 -0.38 -0.34 -1.31 > 1071.436 > 272.7 > 2 5 10 $$$$