17579079 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 16 16 8 8 8 8 8 8 7 7 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 2 3 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 17 18 18 19 19 20 20 21 21 22 23 23 24 24 26 26 28 28 29 16 17 16 14 15 22 29 25 44 27 45 27 12 14 16 15 18 36 12 13 30 31 32 33 15 34 35 17 19 20 21 22 37 23 27 24 38 26 25 39 25 40 28 41 29 42 43 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 17 1 14 19 37 22 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 2.5905 -0.3498 3.7068 -2.1165 6.1729 -7.3338 -4.1657 -3.1949 1.6945 -2.5963 0.3062 0.8039 -0.625 3.0886 -1.8594 1.2314 3.7447 -3.8017 5.0644 -4.4278 -4.3624 6.0147 -5.615 -5.5499 -6.1762 6.8735 -3.8675 7.6064 7.1434 -0.1789 1.1677 -0.0308 1.3477 -0.9522 -0.0923 -2.2535 5.4751 -3.944 -6.1251 -5.9832 6.9664 8.3757 7.3873 -7.6276 -3.7848 2.5842 1.9589 -0.9712 -3.0585 -0.5744 0.5875 2.6782 0.9388 0.179 -1.0705 -1.1018 -0.9389 -2.3035 0.052 -2.211 1.4687 1.3635 -0.6351 1.5441 0.5396 -1.3991 0.5099 0.9502 -0.9884 0.1863 0.4459 1.3598 -0.755 -1.3392 -0.1806 -1.2413 -0.8471 -1.8479 -2.385 -3.229 -0.4856 2.5442 -2.3181 1.8555 -1.5863 1.1697 -1.1458 -2.2498 1.4192 3.2234 -0.8507 -0.9653 -0.0297 -0.4253 -0.9432 -1.6754 1.4631 2.5579 -0.4364 0.7298 1.1466 -0.2857 1.3105 -0.2929 0.4235 -0.7365 -0.5058 0.1295 -0.4316 0.5467 -0.8942 -0.1399 -0.0595 -1.5001 -1.0828 0.9327 1.6136 0.7785 -0.3774 1.4866 1.8125 -0.9868 -0.5719 2.3534 1.0628 1.4859 -0.553 -1.2774 0.2611 -2.2974 1.7305 1.4285 -0.9047 -1.2654 2.1843 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 010C3C4700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.1606 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.965 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18343297042566142521 11089746 13 18343302587205222160 11211813 89 17894351078000375422 11315181 36 18272090526040940745 11672396 43 18115314513433254767 12107698 1 17203888578672274689 12422481 6 18341059545141135574 13947920 75 18343297067882278459 14117953 113 18113613470076052741 14251758 9 17821450175185755322 14347424 109 18409722990166587904 15064981 113 18060708277192137796 15142383 8 16805319990459394412 15183329 4 18333732416707073470 15444296 121 14779547851353148781 15461852 350 17131836491029878548 16993438 75 17678730146717249333 19489759 90 17846784013552536675 20028762 73 18342457037131101462 20511986 3 18339633551289523818 21279426 13 18186803621225035670 21298829 104 18336827486120856613 21365058 27 11891332037083243640 21521721 280 9151167663079744846 22149856 69 10231491751625035998 23198884 109 18202282506912979403 23559900 14 18128811031348413689 23569917 315 18335989743717401363 2838139 119 18409448102867777941 335352 9 18260266369680106222 3459 83 18410015433698325530 3633792 109 18411413969718571013 4017518 198 17989494026745074742 4169191 19 18262809591852733980 444769 64 18259990353485665338 5104073 3 18262806306186486912 59755656 215 18040995112328414886 6009941 240 16443068304854868008 6299153 45 18409729517794223842 6328613 192 18115316691055137620 9862886 166 15195282066574605991 9965369 4 18410012139368582978 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.33 20.09 2.62 1.49 14.31 0.1 -0.59 -0.08 2.76 -0.58 -0.08 -2.18 -0.31 -1.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1182.483 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 314.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 147 45 28 19 85 160 83 107 78 49 129 23 34 1 38 41 146 57 62 63 119 164 89 132 59 79 32 44 145 161 114 127 171 64 124 48 80 69 118 70 144 13 20 4 76 105 68 84 56 117 116 93 52 81 43 149 17 97 77 27 169 148 46 122 134 168 87 7 67 16 154 73 50 152 135 26 167 35 100 88 25 140 166 6 104 174 54 74 162 120 108 51 96 126 55 66 71 86 121 102 172 9 5 58 98 115 156 110 130 10 30 158 12 15 136 95 109 111 139 37 131 33 14 103 94 60 157 82 3 42 155 99 112 61 53 141 92 151 22 133 165 101 153 163 113 138 125 170 123 142 40 47 24 8 65 106 11 36 39 31 18 75 29 91 128 159 72 143 21 173 90 137 150 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.24 10 -0.55 12 0.3 13 0.06 14 0.62 15 0.57 16 0.58 17 0.12 18 0.12 19 -0.11 2 -0.38 20 0.09 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.63 28 -0.15 29 -0.01 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 45 0.5 5 -0.28 6 -0.53 7 -0.65 8 -0.57 9 -0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 27 anion 5 1 9 14 16 17 rings 5 5 22 26 28 29 rings 6 18 20 21 23 24 25 rings 29 0 0 0 1 1 0 0 1 8