56593112 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 46 47 48 49 50 51 52 53 54 55 8 8 7 7 7 7 6 6 6 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 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 13 15 45 7 11 13 5 6 13 16 19 8 12 30 9 31 32 10 33 34 11 35 36 37 38 14 39 40 41 42 43 16 17 18 19 21 22 20 23 44 25 46 24 47 26 49 27 48 28 50 29 51 28 52 29 53 55 54 2 1 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 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 7 3 8 12 30 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 43 44 45 46 47 48 49 50 51 52 53 54 55 -3.3296 2.7432 -3.058 -1.3759 -0.4612 -0.9122 -3.0037 -2.7287 -3.6802 -3.6745 -3.9605 -4.2841 -2.6791 -4.4814 1.9006 0.6409 1.7568 2.8553 0.3677 4.1686 1.8543 1.5321 2.3865 1.7269 5.0136 1.4046 3.2313 1.502 4.5448 -2.1863 -2.785 -1.7013 -4.697 -3.3791 -4.4143 -2.6917 -3.8519 -4.991 -5.1731 -4.209 -3.5749 -5.2754 -4.7965 1.0126 3.0676 4.5567 1.9917 1.3712 1.4393 1.7937 6.0363 1.2257 2.8664 5.2023 1.3997 -2.4546 -0.0531 -0.6655 -1.3491 -0.5598 -2.1393 0.816 1.4349 0.9167 -0.6082 -1.2031 1.3696 -1.5279 0.821 -0.1155 -0.8121 1.4058 -0.8158 -1.7687 -0.3712 1.7998 2.3584 -1.8805 3.1464 -0.9913 3.7049 -2.5006 4.099 -2.056 1.1068 2.5283 1.1868 1.28 1.3095 -0.9681 -0.9533 -2.2933 -0.9979 1.1483 2.4624 0.9147 1.3812 -0.2256 -2.2138 -0.9515 0.4559 1.0892 -2.2541 2.0724 3.4525 -0.6452 4.4464 -3.3287 -2.5387 5.1471 -1.128 -2.1376 0.3722 -1.1282 -0.5116 -2.1313 0.2784 1.6552 2.7321 2.7675 1.3935 -0.3616 -0.6599 -1.7602 -0.9292 -1.2202 -0.5439 0.1108 -2.2012 0.2618 0.7906 -1.5376 0.8804 1.1315 1.1824 -1.1968 1.8009 0.1378 1.9519 -0.3882 1.603 1.9528 2.5443 3.7098 3.4909 3.1128 1.4354 1.0829 0.2382 -0.421 -2.3666 -2.266 -1.748 -2.9442 -2.3235 -0.3266 1.5995 0.7998 -2.5816 2.1715 1.3001 -1.97 2.4016 2.6691 0.4034 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035F8AD800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.9584 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.806 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11387372 6 16385059957355621626 11456790 92 17897169027402898505 12156800 1 16244047556395149675 12166972 35 18199729458367121741 12403259 327 17970660474259098315 12553582 1 18198643054594956677 12633257 1 18265638553344272299 12788726 201 17610597749265582642 13134695 92 18334852784237447412 13533116 47 17749397009449605091 13583140 156 18187651331694398803 13965767 371 17699576839876400890 14114207 22 14608046237821162793 14466204 15 18266164063698463455 14713325 29 16170354537796256260 14790565 3 17973439099489736476 14950920 106 18191047757657233899 14955137 171 18198647521808902278 15238133 3 17970072136516691189 1601671 61 18202295697242667132 17349148 13 17917418827039041751 17974551 9 17749394728489167341 17980427 23 17917418818138188909 19078846 21 18410573989889575990 192875 21 18059283297654329637 20587220 46 15583514146127102545 20600515 1 17846786174401316264 20715895 44 18272360933509630093 21033648 29 16845570885916739522 21304303 282 11740408591751661134 2132832 1 17841962728142753327 21864079 5 17630631074604684057 22749437 52 17918278662280377877 23559900 14 17022907891119313919 238918 7 17623000192860813629 345986 75 17535442865337404970 35225 105 16309642860887437784 4409770 3 17757810265902796596 484985 159 16304002946411336778 513202 73 17833270818622843946 550186 83 16891513850107605560 5895379 119 17417829364881659568 6009941 240 17168701904211575880 6086070 43 18337941368281450727 7097593 13 18409167705553747298 8509985 295 18262798462921933317 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 565.14 9.16 3.9 2.59 2.47 3.86 -0.44 -3.6 -4.34 -2.74 -0.02 1.56 -0.83 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.955 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.2 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 76 7 162 30 70 102 132 116 104 156 18 40 136 37 39 69 101 129 98 115 22 154 118 61 160 140 143 163 134 94 137 56 144 57 16 138 15 126 42 164 85 151 58 19 165 50 119 12 88 148 73 41 95 33 79 139 8 149 121 66 108 120 155 46 4 28 153 103 93 78 13 75 5 124 29 106 114 105 60 74 82 142 11 150 27 67 38 72 128 48 92 2 96 141 91 9 86 122 127 25 63 23 159 81 158 80 125 147 45 109 71 68 161 6 157 14 59 17 51 47 113 26 87 20 83 21 107 44 131 145 43 133 53 32 54 135 117 49 90 24 64 36 65 77 100 55 123 52 34 62 99 3 35 111 84 130 110 89 31 112 97 146 152 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 36 1 -0.57 11 0.3 13 0.64 15 0.75 16 0.11 17 -0.14 18 -0.14 19 0.14 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.66 4 0.83 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.71 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.71 7 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 2 donor 1 5 acceptor 1 6 acceptor 5 4 5 6 16 19 rings 6 17 21 22 24 26 28 rings 6 18 20 23 25 27 29 rings 6 3 7 8 9 10 11 rings 29 1 0 1 0 0 0 0 1 1