54520886 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 8 7 7 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 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 9 9 9 10 10 11 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 8 8 10 13 7 12 5 7 8 24 6 25 26 9 27 28 11 14 29 30 12 15 17 18 16 31 32 33 34 35 36 19 37 20 38 21 39 22 40 20 41 42 23 43 23 44 45 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 4 5 7 8 24 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 -0.3102 -1.6434 0.3431 0.2365 -0.5284 -0.8338 0.9481 -0.5873 -1.6288 -1.9893 2.4379 -1.0511 -2.5117 -1.9659 -3.3477 -1.504 3.1219 3.1485 -3.7731 -2.8486 4.5167 4.5432 5.2273 1.0328 0.0632 -1.4713 0.1019 -1.4099 -1.0523 -2.5593 -2.8196 -3.382 -1.9904 -1.0563 -2.5328 -2.5725 -4.1207 -0.7859 2.5825 2.6278 -4.8263 -3.166 5.0493 5.0966 6.3132 1.1894 -0.3405 -1.4619 0.8578 1.6095 3.0433 -0.3821 0.5683 3.7827 -1.1237 -0.3801 -1.579 -0.4577 5.2009 -1.4663 -2.331 0.5627 -1.3203 -2.207 -2.6374 0.5653 -1.3179 -0.375 1.5348 1.6284 1.117 3.5804 3.0428 3.8169 3.2438 -1.4979 0.1924 -0.1391 5.7786 5.7117 5.1997 -1.134 -2.6988 1.299 -2.0579 -2.4397 -3.2169 1.2988 -2.0494 -0.3731 2.6701 1.5553 -0.4713 0.3943 -0.6901 -0.2629 -0.1 1.6357 -1.3386 0.4 -0.1246 -0.5493 2.7324 -0.9062 0.2013 -1.6545 -0.8919 0.6213 -0.9025 -1.837 -0.9135 0.5998 -0.1676 0.7405 -1.6141 -0.9448 -0.0657 0.67 -2.2703 -1.5521 2.8797 2.5995 3.6402 -0.7132 -1.6908 0.005 0.8904 -2.3864 -1.4815 1.2266 -1.0276 -2.6982 -1.5117 1.1813 -0.1842 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 033FEC3600000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 81.9375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.457 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 18263944248712304300 11045515 52 18337948012474414375 11578080 2 18058431244387988120 11833330 49 18335967736045773308 12166972 35 17986103244326795975 12236239 1 18341899636228187166 12293681 4 18040447572896811649 12403814 3 18409740542452721440 12422481 6 17978260200009737449 12553582 1 18337392759424653782 12714826 92 18201147810918252902 12788726 201 18188759574568564673 13004483 165 18411129268619917295 13009979 54 17771921685838518211 13150687 139 17831288402919616532 133893 2 17692265435565210929 13590594 115 18335702784805126365 14181834 199 17627787848892960647 14713325 29 18336261228862743455 16945 1 17560534961596699763 1813 80 18269848664570653910 200 152 18114177566806788110 20600515 1 18057329589666080750 20691752 17 18266733765641232778 21285901 2 18131357384155749951 21304303 282 17242987134366601188 21339142 126 18411419496914245398 21452121 71 17559118902347250979 21524375 3 17682676216676432884 22112679 90 18127996271514165036 22907989 373 18341612573198298916 2306618 200 18272932683112101146 23419403 2 17272821398885901313 23559900 14 16629427803833714278 23598288 3 18189342273156230528 238 59 17114392437911986605 266924 78 17253451496092298913 38695281 34 17471558941624339068 4409770 3 18267854004570072029 57527306 92 16391640886081030332 59554788 62 18200333046905861599 59755656 520 17700140902453120216 7164475 11 18408878517427261406 9862522 239 18195821677803933121 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 457.5 7.45 4.43 1.97 10.71 7.86 1.3 -3.98 -1.17 -5.79 -2.78 -1.72 -0.23 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 976.423 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 250.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 4 9 10 2 6 12 7 11 5 1 3 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.57 10 0.12 11 0.09 12 0.18 13 0.3 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.63 37 0.15 38 0.15 39 0.15 4 0.12 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 7 0.3 8 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 14 hydrophobe 1 3 acceptor 6 10 12 15 16 19 20 rings 6 11 17 18 21 22 23 rings 7 2 3 4 7 8 10 12 rings 23 1 0 1 0 0 0 0 1 3