70073194 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 35 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 6 10 32 10 5 7 10 17 6 18 19 8 20 9 21 22 11 23 24 12 13 25 26 27 14 28 15 29 16 30 16 31 33 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 4 5 7 10 17 3 1 6 1 5 8 20 3 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 4.0603 0.8698 0.4731 0.7861 1.3797 2.8209 -0.5806 3.2473 -1.6842 0.6851 2.4789 -1.8739 -2.5137 -2.8932 -3.5328 -3.7227 1.4768 0.738 1.3295 2.991 -0.9164 -0.4511 4.3151 3.1262 1.4313 2.5166 2.921 -1.2373 -2.3787 -3.0413 -4.1789 0.8075 -4.5165 0.0777 3.0159 1.0673 1.0275 -0.3986 -0.4512 1.0537 -1.8481 0.2556 1.6708 -2.3289 -1.0832 0.8577 -1.8198 0.1212 -1.2177 1.6435 -0.9891 -0.874 0.2763 2.0956 0.7014 -1.8399 -2.5788 -2.5395 -1.5879 -3.2577 -1.5642 1.9005 -2.8621 0.5901 3.4243 -1.7911 -1.5083 0.649 1.7399 -0.6818 -0.6003 -0.0654 -1.4002 0.4032 -0.7467 0.6961 1.6268 -1.0892 0.1993 -0.4858 0.8029 0.4603 -1.2719 0.0605 -1.5883 0.734 -1.4951 -2.4324 0.6573 -0.4063 1.3957 2.4315 2.0025 -1.8268 0.474 -0.7529 1.5392 1.5387 0.9301 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042D3B6A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 30.9364 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 11578080 2 18189315940601794564 12202030 40 18115285839666311437 12251169 10 18059865003740254863 12382932 28 18129660785947584471 12506688 2 18336824204301417450 12553582 1 18341891883268652318 12824470 246 18188208706442744379 14251745 187 17531817985653532890 14787075 74 18266181819705350748 15375462 189 18408606950481192234 16945 1 18201155451464671221 17804303 29 18342749537162006831 17841504 4 18343016743998935957 18522851 12 18408890615801767582 19422 9 18114750338759311975 20231682 184 10231756677934037865 20281407 28 18333447638277825357 20281475 54 18333449837248541222 20291156 8 18262234396414600194 21501502 16 17701824504100569493 21731516 1 18336536162134925959 22445834 79 18339644550611201943 2255824 54 18192152809333670644 23402539 116 16153426138946624644 23598294 1 17984713220673008600 5902787 121 18342454846291383814 7364860 26 17986677184283752476 81228 2 17556858027452434784 83771 10 18187368731093267853 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 323.48 6.81 2.41 1.51 0.23 0.09 0.15 -3.39 -0.64 0.89 0.96 0.64 0.05 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 634.702 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 74 115 76 64 127 77 120 54 122 17 116 109 58 117 70 49 106 129 8 112 111 126 123 18 15 89 85 56 99 63 65 88 28 67 118 96 128 29 30 14 132 108 11 104 110 102 124 133 26 100 12 92 131 3 82 57 90 7 81 13 42 22 27 24 4 48 46 87 38 61 94 66 86 2 6 25 31 80 130 73 45 72 16 21 10 47 20 34 98 32 19 95 75 114 37 60 36 84 40 119 121 55 125 41 43 101 78 93 44 83 35 59 71 5 113 50 62 33 52 79 23 53 51 68 105 69 9 97 103 39 107 91 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.23 10 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.65 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.5 33 0.15 4 0.06 6 0.23 7 0.14 9 -0.14 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 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 10 anion 6 9 12 13 14 15 16 rings 16 2 0 2 0 0 0 0 1 1