56639538 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 16 9 8 8 7 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 20 21 22 22 22 23 25 25 26 26 27 28 20 23 27 15 24 8 11 13 12 15 40 19 24 47 9 12 29 10 30 31 11 32 33 34 35 36 37 14 38 39 41 42 43 16 17 18 19 44 21 45 20 21 46 23 24 25 26 27 48 28 49 28 50 1 1 1 2 2 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 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 8 5 12 9 29 2 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 -3.7301 -6.0986 2.4852 -4.4992 6.2653 2.992 -2.5246 4.8124 4.4009 5.4748 6.4502 4.4202 6.8526 8.3412 2.1053 0.6925 -0.2727 0.3001 -1.6429 -2.0369 -1.0562 -4.3851 -4.4118 -3.8213 -4.9646 -5.0145 -5.5545 -5.5797 4.3248 4.3681 3.4111 5.0513 5.9731 6.1868 7.4705 4.8917 4.7315 6.7134 6.3682 2.6365 8.5647 8.8517 8.7797 0.0377 1.0121 -1.3377 -2.1196 -4.9581 -5.0512 -6.041 1.5763 -3.3376 1.8405 1.0721 -0.7295 0.8411 1.296 -0.5527 -1.7639 -2.8153 -2.161 0.7585 0.0794 -0.1691 1.3837 1.3725 1.3468 1.3906 1.3117 1.3727 1.4033 -0.1189 0.1124 0.8292 -1.2869 -0.8326 -2.2235 -1.996 -0.6322 -1.536 -2.1317 -3.7343 -3.0731 -2.4322 -2.5007 0.8575 1.6162 1.1419 -0.1071 0.4205 -1.1645 -0.0538 0.5569 1.3271 1.4466 1.4636 1.6321 -1.4842 -0.6753 -2.7214 -1.5076 0.7753 1.0955 2.5829 0.071 -0.9347 1.4569 -0.0596 -0.8992 -0.642 0.3223 -0.729 1.1322 1.2599 0.0027 -0.3417 0.6644 -1.6739 0.354 -0.9901 -1.9964 0.5959 -0.7808 1.5822 1.1171 -1.6246 0.2694 -1.1021 0.9229 -1.9716 -0.6071 -0.2242 -1.584 1.353 0.1183 -1.7135 -0.1237 0.9034 2.099 -1.7865 1.6563 0.2975 1.9533 1.7083 -2.4919 -3.046 2.3282 2.1866 -2.7007 -1.7656 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0360403200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.9594 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.686 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15985385581707622888 10319926 262 16988300676308723429 10674148 151 17603857893939360389 10763959 59 9223221971642030498 11135926 11 14707203280048112224 11393246 34 18260546697452370151 11796584 16 18262232201627952108 12403259 118 16702310044251068529 12422481 6 16199878249961644108 12596602 18 17275387569426903234 12895837 130 8935005858981919467 13782708 43 18187362113086767180 14020679 6 14333114304563155182 14211702 104 18341901783358433590 14251751 18 18407760326559395230 14848178 5 18408888442532257903 14849402 71 17345743231440652584 14950920 106 17632294631444414851 15064981 194 12901549057825026519 15183329 4 12612751311665392872 15352257 5 18409165506878300598 15510800 12 18187366583800121915 17780758 139 17989769986555494985 17857418 61 18343302556771185990 17913733 40 14045752486541031997 18927931 339 17458351805994235957 190975 80 18413101767707310874 19377110 9 17561079216158751228 19958102 18 15357694180593441834 20567600 247 18408600353685777642 21033650 10 16660913397421763333 21623969 137 18271803502388516278 23379529 103 17461732980644194779 23389318 12 17968099768124252542 23522609 53 18123506905478122052 23559900 14 16298673883802247076 25122255 55 18334580152666704687 25222932 49 17967808316039233634 2747138 104 18130784539399225920 2748736 6 9799396790460621382 2838139 119 9079112246184138086 312425 54 18201446835041443962 3663271 9 17703790293531253026 392239 28 15769773572109416235 4258327 124 8286208211191492435 4938544 92 17774728554572882289 5104073 3 17489875950791937889 5718773 13 18334575797733585007 6431902 208 18343019977988335039 999808 66 18413105056871947246 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 546.12 20.55 2.76 1.83 27.34 2.08 -0.31 15.36 -4.55 -1.55 0.31 -1.93 -0.56 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1169.079 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 305.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 104 20 79 22 57 100 66 25 83 59 45 90 105 10 8 11 85 60 112 9 75 12 64 15 18 93 71 40 54 48 68 26 91 106 34 38 13 28 69 87 33 52 63 96 101 36 43 107 78 58 77 70 92 53 19 50 73 32 114 14 84 16 3 81 49 89 2 39 111 31 88 95 65 80 61 46 55 29 74 98 113 37 102 94 82 56 97 5 41 4 76 17 51 109 27 99 23 7 35 24 44 6 21 62 30 103 110 47 72 42 86 67 108 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.2 11 0.27 12 0.3 13 0.27 15 0.54 16 0.09 17 -0.15 18 -0.15 19 0.12 2 -0.19 20 0.1 21 -0.15 22 0.09 23 0.1 24 0.54 25 -0.15 26 -0.15 27 0.19 28 -0.15 3 -0.57 4 -0.57 40 0.37 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.81 50 0.15 6 -0.73 7 -0.55 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 donor 5 5 8 9 10 11 rings 6 16 17 18 19 20 21 rings 6 22 23 25 26 27 28 rings 7 1 7 19 20 22 23 24 rings 28 1 1 0 0 0 0 0 1 4