52722167 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 16 8 8 8 7 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 2 3 3 4 5 5 6 6 6 6 7 7 7 9 9 10 10 11 12 12 13 13 14 14 15 16 16 16 17 18 19 19 20 21 21 22 22 23 23 24 25 25 25 8 10 9 17 18 25 17 8 11 7 8 26 27 9 28 29 30 31 11 12 13 14 32 15 33 15 34 35 18 19 21 20 22 20 36 37 23 38 24 39 24 40 41 42 43 44 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 19 16 36 20 37 17 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 3.4514 2.3103 -3.2933 1.0409 2.2549 4.5506 4.6819 3.3768 3.495 1.8419 1.3645 1.0581 0.056 -0.2331 -0.7297 -2.3665 1.1521 -3.3718 -1.1833 0.0383 -2.4715 -4.4824 -3.5822 -4.5876 -4.3711 5.471 4.4752 4.7819 5.5989 3.4139 3.6334 1.4389 -0.3429 -0.8571 -1.7374 -1.3472 0.2704 -1.7169 -5.3029 -3.6659 -5.4522 -5.3152 -4.447 -4.1436 -1.772 1.6171 1.4926 3.5447 -0.46 0.3242 1.4101 -0.5508 2.363 -2.2457 -1.4257 -3.2692 -1.6397 -3.4599 -2.6568 0.8129 2.338 0.7565 1.6719 1.3983 0.0487 -0.064 -0.7721 -0.8284 1.3664 -0.2723 0.804 0.9379 1.983 2.8816 3.1048 -3.8995 -1.0168 -4.2455 -2.8178 2.5798 0.4899 0.0788 -0.1615 -1.3649 -1.4675 1.7217 0.3482 2.0195 -0.599 -0.5373 1.5623 -0.4355 1.2718 0.8062 -0.2757 0.5964 -0.2936 -0.2013 0.8256 -0.758 1.3107 -0.2598 0.7611 -0.5481 -0.5826 0.417 -0.364 -0.8438 -1.7101 0.22 -1.9071 -0.9421 2.487 0.8288 1.7901 -1.2607 -0.0963 0.669 -1.0884 -1.5557 2.1063 -0.6777 1.1342 0.2118 -1.3881 -2.4917 0.9223 -2.8133 -1.0969 2.0599 2.8839 3.3361 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032479F700000007 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.2716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.519 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18192136114901429119 10675989 125 16528595740935949716 11135609 187 18265324196045734813 12035758 1 18338795590786754922 12156800 1 15511731528711936190 12467345 10 17988368070417139033 12553582 1 18263928730842060415 12596599 1 18129941161465298063 12788726 201 17623297477875768535 13140716 1 18190454060085622184 13224815 77 18188484658154809095 13583140 156 16732692857423834376 14178342 30 17906433451810815304 14840074 17 18114468936813097429 15721738 202 18339083808772365083 17138139 8 17696163170184804943 17492 54 18187637042158720758 20645477 70 18261098669638214149 20691752 17 18335708191361597030 20737093 15 17909789385523916135 20739085 24 18190198814010367076 21197605 99 17974015243260560931 21623110 236 18334577996803910595 238 59 17755255172324713325 3633792 109 18338792313958608397 4409770 3 15313191846770750229 474 4 18411416198453325379 6287921 2 18200317606519537919 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 495.75 9.01 3.85 1.6 2.4 1.01 0.45 -2.88 0.95 -2.28 -0.43 1.96 -0.15 -1.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1051.376 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.6 Conformer RMSD 7 2011.04.04 1.2 Diverse Conformer ID List 6 2012.02.08 7 74 77 53 32 2 15 45 6 48 37 68 42 41 21 69 79 49 51 35 23 17 22 66 34 44 38 27 50 73 10 61 1 57 25 72 62 75 18 5 19 31 16 60 52 63 70 58 78 4 36 47 64 55 46 9 26 14 65 76 67 54 59 33 43 40 24 3 28 30 71 29 12 13 8 11 39 56 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.08 10 0.04 11 0.23 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.03 17 0.71 18 0.08 19 -0.18 2 -0.43 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.57 6 0.18 8 0.2 9 0.28 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 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 5 8 10 11 rings 6 10 11 12 13 14 15 rings 6 16 18 21 22 23 24 rings 25 0 0 0 1 1 0 0 1 2