69866668 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 8 8 8 8 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 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 15 16 16 16 7 9 13 31 14 32 14 6 7 17 18 8 19 20 21 22 14 23 24 11 12 13 15 16 13 25 15 26 27 28 29 30 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 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 0.4297 4.8575 -6.7466 -5.6824 -1.9362 -3.1611 -0.677 -4.4345 1.6626 4.1706 2.65 1.9292 3.9039 -5.6556 3.1831 5.5067 -1.7696 -2.1195 -2.9751 -3.3091 -0.5231 -0.8149 -4.6365 -4.2955 2.4337 1.1986 3.3771 5.7184 6.2908 5.5582 4.4929 -7.5402 -0.7615 -1.5832 -0.5467 1.436 -0.7164 0.1714 0.1035 -0.6438 -0.2909 0.6673 -1.1803 1.0776 -0.7012 0.2135 1.5567 1.1981 -1.3808 -1.3745 0.812 0.8428 0.7496 0.729 -1.2673 -1.2946 -2.2453 1.8004 2.6251 0.9438 0.7776 2.2885 -2.4841 0.0031 -0.8654 0.7218 0.6166 0.3172 -0.3986 -0.1441 -0.6547 0.0868 -0.4932 0.2652 -0.0688 -0.5383 0.3103 0.3366 -0.1589 0.6674 0.4584 -1.2571 0.727 -0.9992 0.2196 -1.5445 -0.7913 0.9575 -0.0364 -0.8891 -0.2055 1.7113 0.0291 0.5773 0.6872 0.7903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042A14AC00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.1984 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18411138060829571620 10688039 33 18040996228561567525 11724838 91 18270678783191374583 117890 112 18201721739108737265 12107183 9 17690562988086297835 12236239 1 18060134357870960686 12596602 18 18407760331144370209 12714333 28 13830131689365883863 13167372 99 18272374122826642929 13533116 47 18409730621400566698 13668630 136 11891328742658308225 13785724 45 17838340679428430542 14251718 22 10519979366537427301 14251764 18 18408601487087418118 14341114 176 18407762529634868604 14528608 73 10952047857765746355 15188451 53 17023471979545329539 15242439 84 12031790279327619981 15348495 7 17895483626115938801 15475509 35 16878769519147715690 18222031 100 15213021561576300879 20281389 69 18342458136679717049 20369508 70 12252185194914334390 21267235 1 18337108970014244158 212847 35 17846495941764515688 23402539 116 18343858918835554207 26918003 58 18113338634907349025 2767999 5 16917345927093594001 29717793 49 11314300633785843642 300161 21 18060414733568048215 314173 85 16298104285476016151 351380 180 18407761439166947105 351380 3 13118001115269519721 3545911 37 18343023302260925390 42 15 18186520994891141159 42788 4 18413108355707172711 5104073 3 18338791320586890890 5374978 207 18413670205647903824 542803 24 17632574959432788031 8272917 22 18343303648104803790 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 305.8 15.72 1.42 0.8 20.36 0.12 0.02 1.96 -5.16 -1.3 -0.1 -0.16 -0.02 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 618.559 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 179.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 26 18 81 32 86 89 29 64 30 4 80 53 84 70 93 91 41 19 88 22 24 79 7 85 8 3 50 90 20 43 75 36 28 14 78 63 1 38 27 87 46 45 67 10 66 33 52 83 5 37 40 77 11 96 16 74 82 56 92 6 55 95 47 13 17 65 42 72 58 97 34 73 71 44 57 94 68 12 39 60 76 9 54 62 48 15 51 23 69 49 61 59 25 35 31 21 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 0.66 15 -0.15 16 0.14 2 -0.53 25 0.15 26 0.15 27 0.15 3 -0.65 31 0.45 32 0.5 4 -0.57 7 0.28 8 0.06 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 14 anion 6 9 10 11 12 13 15 rings 16 0 0 0 0 0 0 0 1 3