60196186 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 16 9 8 8 8 8 7 7 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 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 23 23 23 20 23 21 10 19 17 22 18 22 9 18 20 13 14 22 10 15 24 16 25 12 14 26 27 13 28 29 30 31 32 33 17 34 21 35 21 19 36 37 38 39 40 41 42 1 1 1 1 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 2 1 2 1 1 1 1 1 1 1 1 1 1 9 7 10 15 24 3 1 10 3 9 16 25 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 34 35 36 37 38 39 40 41 42 -5.0555 1.4954 -2.5653 1.8302 -3.3402 1.8836 -2.7349 3.7109 -1.9453 -2.0678 5.6449 5.951 4.5679 4.39 -0.5226 -0.801 0.5414 -2.8165 -2.1646 -3.3497 0.3895 2.4202 -5.4615 -2.3561 -2.8166 5.4269 6.4669 6.4488 6.591 4.2051 4.5228 4.6323 3.7455 -0.3689 -0.8673 -1.0762 -2.5251 -2.7537 -3.3604 -6.4912 -4.7965 -5.3742 -1.4735 2.7663 2.094 0.08 -0.8383 0.0834 -0.5209 -0.6209 0.2825 1.8058 -1.6548 -1.0965 -0.9168 -0.8951 -0.2374 2.5966 0.5773 -0.1682 1.1581 -1.7484 2.0088 -0.1346 -3.1478 0.1107 2.216 -2.7271 -1.5196 -0.1239 -1.7535 -1.8436 -0.1141 0.0669 -1.4652 -1.3134 3.6806 1.0585 1.5159 -2.1532 -2.4836 -3.1661 -3.4495 -3.8545 0.858 1.0117 -0.828 0.8999 -2.3973 -1.4101 -0.1649 -0.1917 0.7765 0.4844 0.6633 -0.7217 -1.3292 1.069 0.8052 0.6869 0.8444 -1.5099 -1.8116 0.3228 0.854 -0.3252 1.4136 1.7812 1.1737 0.5894 1.3713 -0.6263 -1.3167 -1.787 -2.071 1.5336 1.7443 0.828 0.6812 -1.8636 -2.7809 1.1466 -0.4882 1.7803 2.227 0.5843 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396855A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.1459 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.642 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 144 13973969779289866342 12166972 35 17967258602705143334 12422481 6 17060070237007503687 12553582 1 18272364278429388182 12633257 1 15626224632226641315 12760667 363 18411982473059801379 13540713 4 18338217371739526737 13544653 18 17418366996097621680 13673619 4 18187653561035958011 13941219 33 16056608612224029982 14251740 79 17822014202622775570 14251764 30 17605287361918627563 14347332 77 17749103391925160731 17093844 174 7997677676796816918 17349148 13 18188777141755172146 1813 80 17917722317585776756 18927931 339 17988081072291833806 19141452 34 17203325611469924887 193927 3 18343868818292254338 200 152 18335419016046399486 21041028 32 18059583515852671673 21304303 282 17616791259684790940 22182313 1 18191284156714931641 23402539 116 18338516323137851480 23557571 272 17845377639866231936 23559900 14 17984703317069157010 23622692 88 15482678983037485785 2838139 119 13407063795479225558 329604 57 18335708260397616878 437815 12 18412826923975800579 4921388 177 18337112259020020837 5104073 3 18202561749012820032 633830 44 13551748466585944778 7970288 3 18412547634325872443 8863177 126 18046637969100773075 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.47 12 2.76 1.68 9.89 0.45 -0.89 -12.32 -0.12 -2.95 1.14 -0.81 0.04 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 903.995 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 65 88 68 94 102 80 27 12 14 93 119 91 75 24 109 79 87 52 15 115 129 19 47 83 23 122 57 29 70 112 1 95 13 51 58 71 116 16 6 25 7 90 21 107 20 66 34 10 35 111 124 72 28 89 97 56 118 77 126 33 64 78 48 81 59 45 37 11 36 120 84 50 63 17 42 60 30 114 5 128 32 101 104 67 73 8 44 123 26 98 40 121 46 53 82 38 3 18 61 127 22 31 110 4 39 106 100 43 117 69 41 85 9 103 105 54 113 62 49 86 96 99 74 125 108 76 92 55 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 23 1 -0.46 10 0.42 13 0.3 14 0.3 15 -0.29 16 -0.29 17 0.08 18 0.57 19 0.34 2 -0.15 20 0.53 21 0.15 22 0.78 23 0.23 3 -0.56 34 0.15 35 0.15 4 -0.23 5 -0.57 6 -0.57 7 -0.66 8 -0.66 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 23 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 8 11 12 13 14 rings 6 3 7 9 10 18 19 rings 6 9 10 15 16 17 21 rings 23 2 0 2 0 0 0 0 1 2