23930866 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 56 57 58 59 60 61 62 63 8 8 8 8 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 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 19 19 21 21 21 22 22 22 23 23 23 25 25 26 27 27 28 28 29 29 30 11 18 11 21 19 56 20 20 23 52 24 25 59 24 26 9 10 13 31 11 12 32 14 15 16 33 17 34 35 18 36 37 38 39 40 41 42 43 44 45 19 46 47 20 48 49 22 50 51 53 54 55 24 57 58 26 27 28 29 60 30 61 30 62 63 1 1 1 1 1 1 2 1 1 1 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 8 9 10 13 31 1 1 9 8 12 11 32 2 1 11 1 2 9 33 1 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 56 57 58 59 60 61 62 63 1.141 1.5819 7.8176 -0.4746 -1.0638 -4.3417 -3.8049 3.1367 3.4252 3.194 2.1302 4.1971 1.8217 4.5883 2.9148 2.1366 5.6821 0.9661 6.4437 -0.2496 0.6974 0.1475 -2.318 -3.4791 -5.2871 -4.9302 -6.39 -5.7087 -7.1535 -6.8207 3.9025 4.0391 2.409 3.7902 4.0919 1.6199 5.3772 4.7921 4.6991 3.1253 1.8682 3.5488 1.977 1.1467 2.4948 5.8569 6.104 6.3552 6.0713 -0.1309 1.2319 -0.7851 -0.3846 0.9601 -0.5385 8.2778 -2.2713 -2.4352 -4.2939 -6.6463 -5.4584 -8.0224 -7.4334 -0.6314 1.6302 -1.9291 -1.5556 -1.8266 -1.4345 -0.783 0.3558 0.2808 1.7844 0.3177 -1.0122 -0.2871 2.3787 1.768 2.6496 -0.8464 -0.7332 -2.1357 -1.4053 1.7426 3.1522 -2.5166 -1.5663 -0.504 -0.1125 0.0133 0.851 0.9713 1.3841 -0.2241 1.1156 0.0214 -1.8617 -1.2679 -0.4527 1.7131 2.6025 3.3313 2.7492 1.5496 1.04 3.559 2.1927 3.0434 -0.5482 -0.0414 -2.4276 -2.9505 1.0331 1.5319 -1.6352 3.3905 3.8799 3.2754 -2.766 -3.0857 -3.2285 -1.932 -0.3088 1.1786 1.4023 2.1305 -0.9641 -1.4744 -0.5447 2.0576 -0.1822 -0.975 1.0812 0.9805 -0.5408 1.5291 -1.3807 -0.8564 1.3251 1.2756 3.04 0.8256 -0.5695 0.3938 -0.8425 0.8559 -2.5784 -2.6282 0.0196 0.0774 -0.6272 0.6602 -1.3078 1.3234 -0.6326 0.6596 1.5139 -0.8864 -2.4005 -0.294 -1.9184 2.3794 1.6433 0.2254 1.8084 3.483 3.2767 3.5586 1.4235 0.7583 -0.128 0.4704 -1.1844 -1.8938 -0.2134 -2.474 -3.5117 -1.1406 -1.7013 -2.7242 -3.4709 -0.7273 0.9544 -0.8042 -1.8543 -2.3107 2.3274 -1.1238 1.1585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 016D27F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.9497 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.042 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 18341613660346984841 10674148 151 17167867448691965078 11089746 13 18131632275026670719 11421498 54 13984655941379730070 11828532 37 18130509742959594771 12107698 1 17560802095730376289 12166972 35 18336833095273694499 12422481 6 17750213882043038141 12633257 1 16878216563356240395 12788726 201 16805878507315957148 15183329 4 18343584005857377723 15238133 3 16588014745132920056 15475509 8 17968101902216843150 16126227 98 12325114727939440358 21033648 29 18339354296320308299 21223535 225 18129945551534258637 21521721 280 13190638165094825742 235170 7 15554456210659480377 23559900 14 18271806877879428522 2838139 119 18131634457365546035 4144715 1 18191308392835601298 54076057 255 17095251332046747892 563151 40 13118299091668851000 6328613 192 18336837480293171532 6371380 46 18413107264780951874 653340 110 18189321382752697933 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.97 17.66 2.9 2.27 14.37 0.91 0.25 -2.81 1.25 -2.58 0.28 -1.14 1.84 1.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1213.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 16 14 23 15 19 10 5 26 8 17 12 24 11 7 3 18 22 9 6 2 4 25 21 13 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.36 11 0.56 13 -0.29 18 0.09 19 0.28 2 -0.56 20 0.62 21 0.28 23 0.48 24 0.01 25 -0.15 26 0.23 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 36 0.15 4 -0.57 5 -0.73 52 0.37 56 0.4 59 0.27 6 0.03 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.57 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 3 6 7 24 cation 4 10 14 15 16 hydrophobe 5 6 7 24 25 26 rings 6 1 8 9 11 13 18 rings 6 25 26 27 28 29 30 rings 30 3 3 0 0 0 0 0 1 2