68352973 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 16 8 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 15 16 16 17 18 18 19 19 20 20 21 11 16 7 9 5 30 31 11 17 6 7 22 8 23 24 25 26 27 28 29 12 13 11 14 15 14 32 15 33 34 35 17 18 19 20 36 21 37 21 38 39 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 5 3 6 7 22 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 -2.8677 3.6173 6.4019 -2.6654 5.7146 6.5348 4.3315 7.9162 2.2503 -0.5332 -1.9724 1.5126 1.5963 0.121 0.2046 -4.33 -4.0196 -5.6562 -5.0757 -6.6826 -6.3984 5.5839 5.9915 6.6485 3.8022 4.4302 7.8469 8.4008 8.5658 7.274 5.8366 2.0184 2.1302 -0.3901 -0.2834 -5.8856 -4.8651 -7.7162 -7.2098 -1.6132 -0.4518 1.748 0.9577 0.4757 -0.4464 0.7658 -0.7861 -0.379 -0.2324 -0.1569 -1.4705 0.7858 -1.3972 0.8589 -0.7007 0.6622 -1.158 1.5984 -0.2106 1.1502 -0.0327 -1.387 0.0132 1.4348 1.264 -1.2081 -1.527 0.0935 1.5884 2.3438 -2.3778 1.6473 -2.2715 1.7739 -2.219 2.6639 -0.5434 1.8725 0.0086 -0.2765 0.7133 -0.032 0.4912 -0.4307 -0.1011 0.1158 -0.2179 -0.1042 -0.0461 0.2405 -0.6197 0.2973 -0.5629 0.0569 0.0269 0.117 0.0583 0.1469 0.1181 1.4548 -0.5822 -1.4207 0.5918 -1.074 1.1234 -0.5284 0.1499 1.2152 1.3171 0.5595 -1.0092 0.6887 -0.8901 0.1398 0.0363 0.1934 0.1422 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0412FBCD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.3835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.667 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18259705626875865544 10050765 1 18048032970124555620 10299344 5 17967253088083276898 10411042 1 17978511159935535755 11315181 36 18202849863856027777 11524674 6 17489868249805085838 11719270 70 17917711271700518878 12091667 2 18272651251559921039 12166972 35 18260551143071017324 12236239 1 18410573993767915447 12616971 3 16950287346516373022 12838862 33 18262783130511321653 13073987 5 18262238824947466435 13533116 47 14045470999570586302 13968360 50 16056884594285307110 14251764 18 18114180835097331506 14251764 46 18411138030326814190 14849402 71 18264775535142987220 14933364 13 18413389843547764224 15048467 5 18342737420563483377 15196674 1 18336548223073123047 15461852 350 17988634217151384309 18681886 176 18412258471530729419 20281389 69 18408602565514911312 21033648 29 18129649933229586936 21130935 74 18408885131250136122 21150785 3 16702296858880278549 21267235 1 18334583468792816163 21315763 28 18412825802176680092 21641784 216 15123246449974022512 220451 1 16370723747193823898 22224240 67 18187080671916076098 23035841 295 18260547818707710090 23402539 116 18343298193000043431 23536379 177 18343302561308934730 23559900 14 18272646865775754897 23622692 88 15791734117972519802 2916195 48 18342735247378739904 300161 21 18333446517992954879 335352 9 18334860532690271838 34797466 226 17417819469366706412 3545911 37 18411138030479950911 4073 2 18114749342992018642 4325135 7 18410292514992083895 4463277 17 18410855464428410348 465052 167 11746932080101444912 5104073 3 18261679160585985387 5758199 1 18187085057162016482 59755656 215 18409453553360943006 59755656 520 17894346700321750170 67856867 119 18261958573783695381 8209 1 18408041805672732822 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.19 20.42 1.58 0.7 18.12 0 0 -2.57 -2.03 -0.6 -0.12 0.28 -0.04 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 892.136 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.1 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 14 12 4 7 23 16 26 17 10 21 25 5 15 13 24 8 11 2 18 9 19 22 20 3 6 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 0.05 11 0.33 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 3 -0.99 30 0.36 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 0.27 7 0.28 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 cation 1 3 donor 1 4 acceptor 1 8 hydrophobe 5 1 4 11 16 17 rings 6 16 17 18 19 20 21 rings 6 9 10 12 13 14 15 rings 21 1 0 1 0 0 0 0 1 1