15537875 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 9 8 8 7 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 2 3 4 4 4 5 5 5 6 6 7 7 9 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 8 9 7 13 22 6 8 11 9 12 8 10 10 21 14 23 15 24 16 17 15 25 26 18 27 19 28 20 29 20 30 1 2 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 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 6.1681 -1.175 -1.6492 1.0889 -2.6062 -2.7397 -0.1058 -1.2875 -1.5631 -0.2605 -3.7327 -3.9951 2.372 -4.9834 -5.1142 3.4799 2.563 4.7588 3.842 4.9399 0.572 1.0386 -3.6579 -4.1212 -5.8562 -6.0889 3.3531 1.737 5.6138 3.9846 -0.8522 2.4926 -2.7777 1.0888 0.6289 -0.7469 0.4357 1.2829 -1.5684 -0.8822 1.4003 -1.3539 0.5989 0.793 -0.5813 1.0957 -0.3947 0.6068 -0.8836 -0.3827 -1.5248 2.0679 2.4736 -2.4237 1.3928 -1.0515 1.8666 -0.7862 0.9963 -1.6491 0.5925 0.1384 -0.6006 -0.4665 0.0925 -0.0973 -0.3635 -0.0309 -0.4257 -0.5409 0.4034 0.0237 -0.1987 0.5231 0.334 -0.8962 0.7696 -0.6297 1.0363 0.3366 -0.8112 -0.7283 0.5562 -0.1198 0.7644 0.428 -1.6525 1.3574 -1.1743 1.7933 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ED16D300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.9144 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.542 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410855499336891999 10616163 171 18410575119440224342 12107183 9 17613148573092149976 12236239 1 18186523215188876948 12403814 3 17894346679352724773 12553582 1 18337096939072083932 12788726 201 18341908380433526896 13140716 1 18270397333694291209 13167823 11 18260830410159535896 13288520 33 18410292505885073941 13551218 46 18337390435536240266 13862211 1 18341611572956098527 14420673 8 18051132497889062906 15042514 8 18340208617578347751 15196674 1 18410012169074781189 17349148 13 18201721786237313789 17804303 29 18272088331112231513 17834072 33 18187086165479895340 1813 80 17385731257539160414 19489759 90 17561363972289671779 200 152 18040434395140743984 20028762 73 17844810485388333119 20510252 161 18130511829564900393 20645477 70 14924213886438963520 21033648 29 15913037669265443768 21267235 1 18335146400954484098 22646028 1 18259984877333693332 2297311 6 18201167585248435708 23175994 123 15068627101889228885 23402539 116 18201996642838089933 23559900 14 18058748913438516118 26918003 58 17603589633658809657 2838139 119 13829029897458822835 3004659 81 18335990809479921404 335352 9 18411982481897298821 351380 3 18040149604987279826 4214541 1 18408040693186837637 465052 167 18262246611322409643 474 4 17460324484600357596 5104073 3 18340209694886788760 5385378 56 18057900047892306435 559249 180 18261669285823148874 5924683 9 17631439232514691791 59755656 215 18130796607867366630 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 387.6 11.95 1.93 0.85 7.5 0.24 -0.04 1.1 -2.21 -1.35 0.19 0.48 0.07 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 862.756 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 206.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 8 7 5 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 -0.14 11 -0.15 12 -0.15 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.19 21 0.15 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.6 5 0.09 6 0.09 7 0.11 8 0.47 9 0.47 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 13 16 17 18 19 20 rings 6 5 6 11 12 14 15 rings 6 5 6 7 8 9 10 rings 20 0 0 0 0 0 0 0 1 3