54715991 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 23 23 24 24 25 9 44 8 7 8 13 5 6 26 27 8 9 12 28 29 10 11 11 14 15 30 16 31 32 17 18 19 20 21 33 34 35 36 23 37 24 38 22 39 40 41 42 22 43 45 25 46 25 47 48 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 2.3772 1.9747 0.0421 3.777 2.3081 4.432 -0.4879 1.4352 1.7238 -1.9049 0.3085 5.9191 -0.7851 -2.3393 -2.8137 6.5777 -1.7734 -0.5958 -3.6824 -1.3938 -4.1569 -4.5913 -2.5727 -1.3947 -2.3833 3.9349 4.2734 4.3139 3.9426 -0.1026 6.0461 6.4292 -2.4924 6.4951 7.6404 6.1128 -1.9117 0.1643 -4.0389 -1.9025 -0.6042 -0.9435 -4.8642 1.7411 -5.6372 -3.3363 -1.2485 -3.0044 -3.0818 1.6579 0.3386 -0.3997 -0.6727 -0.0733 -0.9627 0.5499 -1.8827 -1.239 -2.0316 0.2328 1.5172 -1.356 -1.382 0.5964 1.7695 2.4029 -1.616 -1.2087 -1.642 -1.759 2.9076 3.541 3.7933 0.4146 -1.2752 -0.9193 0.7885 -3.0369 1.0644 -0.637 -1.3029 -0.2253 0.8093 1.485 1.1153 2.2156 -1.7102 -1.3397 -1.9656 -0.212 -1.755 -3.8161 -1.9616 3.1087 4.2298 4.6802 0.8723 0.5855 0.3618 0.8521 0.695 -0.486 0.3524 0.5259 0.7062 0.0309 0.5147 -0.3053 0.2486 -1.2893 1.0793 -1.6266 1.1999 -0.8121 -1.5612 -2.438 0.8076 -0.5127 1.0906 -0.9216 0.0298 1.5702 1.2899 -1.1751 -0.9555 0.465 0.3977 0.1246 2.1152 -2.3451 -1.4744 -2.0655 2.0555 -1.5662 -2.5835 -3.3997 -2.3904 -2.4495 1.6239 0.8512 -0.7242 1.8362 -1.7484 -0.0546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342E65700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 86.7863 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 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 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 497.77 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 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1071.436 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 272.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 14 11 8 18 12 16 4 2 7 3 10 17 13 9 5 15 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 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 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 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 0 0 1 3