24771824 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 49 50 51 52 53 9 9 9 8 8 7 7 7 7 7 6 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 2 3 4 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 11 12 12 12 12 13 13 14 14 15 16 16 18 18 19 19 20 20 21 22 23 23 24 25 25 26 27 27 28 28 29 29 29 30 31 32 33 33 33 17 21 26 13 14 17 17 22 43 9 22 31 26 32 13 15 34 35 14 15 36 37 38 39 40 41 16 18 42 19 20 21 44 23 45 24 25 24 46 47 27 48 28 31 49 30 50 30 32 33 51 52 53 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 49 50 51 52 53 -4.4927 -3.9194 -2.418 5.1241 -4.5204 2.8619 4.1547 6.4677 7.54 -3.3983 2.0354 0.8792 2.7158 1.609 0.7426 -0.4326 4.1332 -1.7297 -2.5192 -2.1708 -3.7497 5.2692 -3.4012 -4.1907 5.0751 -4.3354 6.1661 -5.1045 -3.9435 -4.8988 7.3789 -3.2264 -3.7017 2.6896 1.8758 1.4608 -0.0777 3.6877 2.1205 0.9839 1.7342 -0.4775 3.307 -2.1824 -1.5666 -3.7447 -5.1487 4.1051 6.0712 -5.8453 -5.4908 8.2703 -2.4681 5.0211 4.6099 4.5788 -1.336 -1.2834 -1.4508 0.37 0.865 1.6776 0.464 -3.7891 -1.9593 -2.7147 -0.9134 -3.2598 -3.8814 -0.8382 -3.4202 -2.5594 -3.8443 -2.123 1.22 -3.4078 -2.5472 2.38 0.0787 3.2066 0.9582 2.7561 2.3208 2.8184 1.7961 4.2065 -4.0739 -4.6869 -2.1484 -1.5391 -3.0839 -2.496 -0.6258 -0.0196 -4.816 0.7232 -2.2251 -4.5153 -3.7381 -2.2123 2.6514 4.1297 0.602 3.0286 3.4221 2.0754 -0.7508 1.3001 -0.2728 -1.2073 -0.732 -0.7357 0.0294 -0.2706 -0.0709 0.3312 -0.6259 0.679 -1.4717 -0.1705 -0.0657 -0.2347 -0.6664 0.2837 -0.4789 1.5371 0.012 0.2394 2.0282 1.2654 0.9621 -0.564 1.1653 -1.3089 -0.2112 -1.1232 0.6323 0.4846 0.0116 0.2075 -1.2339 1.5909 1.003 -1.8138 -2.367 -1.0256 0.4356 -0.7888 0.4487 -1.458 2.1429 3.0041 1.6539 1.3658 1.7254 -2.0164 -1.6965 0.7567 1.2095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0179FCF000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 89.7847 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.523 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18337952406817159048 10675989 125 17762054346305200753 10930396 42 17823140193657673283 11135609 187 18262225609692351829 11434127 23 18411132550038267965 11621639 148 18265064690660122075 13947920 24 18342740766348431858 14251764 75 18124320398380179897 14429114 114 18339920420460393093 14739800 52 18261384546935862834 15142526 21 17828491271947264043 15326921 28 18339908424991405498 15347590 135 17823423880068054299 155225 5 18410854378023860656 16067690 210 18044641234239915338 16708801 149 18339906144105334176 16728433 281 18339941372166262924 16992787 43 18412538787990240709 16992828 155 17912079753067089326 16993438 75 18336550498783493400 19053607 189 18268974415324516416 20609170 109 17098350984496247483 21033648 144 18129670836425044390 21792964 463 17534348031663049316 21859007 373 18341898554370838286 21927370 108 17689159332456057843 22956985 138 16456590399939915883 23516275 100 18268986673140657893 3388396 114 18269814541540725743 3525247 154 18131346445106811880 376196 1 18267022756669052559 3918712 181 18337096887659726837 4144715 1 18261682549479627770 437795 96 18268705198342665344 4487111 67 18412260670417100984 50150288 127 16342039588510528625 5047190 92 18267022757280741969 56633871 153 9150590441055578245 6201320 215 18339916126110418920 7288768 16 17823991043774327387 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.66 17.44 7.81 1.31 31.83 5.59 0.27 18.25 0.82 -8.38 1.01 -0.63 -0.57 4.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1343.441 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 56 74 25 104 62 82 33 24 5 40 20 36 86 7 34 89 68 38 92 66 31 26 65 4 84 77 48 96 95 8 88 76 85 87 103 42 93 106 67 44 57 72 61 53 27 75 105 60 35 69 52 11 78 90 22 29 71 98 64 70 73 79 54 51 19 2 55 97 81 58 99 37 9 14 10 59 50 80 43 46 30 39 17 102 91 49 83 100 13 101 18 94 21 63 47 6 15 45 23 41 16 28 32 3 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.34 10 -0.62 11 0.14 12 0.14 13 0.3 14 0.3 15 -0.28 16 -0.18 17 0.69 18 0.03 19 -0.15 2 -0.34 20 -0.15 21 0.08 22 0.43 23 -0.15 24 -0.15 25 -0.15 26 0.39 27 -0.15 28 -0.15 29 -0.14 3 -0.34 30 -0.15 31 0.16 32 0.16 33 1.16 4 -0.57 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.17 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.66 7 -0.55 8 -0.31 9 -0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 7 donor 1 9 acceptor 6 10 26 28 29 30 32 rings 6 18 19 20 21 23 24 rings 6 6 11 12 13 14 15 rings 6 8 9 22 25 27 31 rings 33 0 0 0 0 0 0 0 1 3