2762738 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 7 7 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 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 12 13 13 13 14 15 14 6 12 13 8 9 21 5 6 16 17 7 9 18 19 8 10 11 20 14 22 15 23 24 25 26 27 28 29 15 30 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 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 -2.655 3.8616 -1.3472 1.6712 0.3288 2.5496 -0.8312 -1.8687 -0.0199 -1.0992 -3.166 4.6514 3.7252 -2.3923 -3.4083 2.1756 1.5259 2.6742 2.0257 0.5557 -1.8695 -0.319 -3.9576 4.7749 4.1897 5.6591 4.7006 3.0467 3.394 -4.4052 -2.9021 -0.2731 2.396 0.5586 1.0458 0.2348 0.2503 1.1218 2.3601 -1.1316 0.6787 -0.6125 -1.441 -1.5894 -0.6962 1.3096 -0.3203 1.1504 -0.4868 3.2735 3.2358 -1.842 1.3731 0.2651 -1.4123 -0.9328 -1.9199 -2.1969 -1.1617 -1.0738 0.0408 -0.0429 -0.1265 0.7942 0.4162 -0.4294 0.2009 -0.1376 0.2069 0.2621 -0.4185 -1.2276 0.8286 -0.0162 -0.351 1.4164 1.4315 -1.0226 -1.072 0.2642 -0.3346 0.5201 -0.6794 -1.872 -1.8181 -0.9403 0.9796 0.4162 1.8335 -0.5632 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002A27F200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.875 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.463 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18335144210747997116 10616163 171 18411421683311458110 11127187 94 18408038511527717053 11543360 7 16226051127712185906 12032990 46 18339079397291890099 12553582 1 18410011056773470146 13296908 3 18340763853200182712 14115302 16 18333454243916609605 14790565 3 17979638935930580233 14911166 2 18337098013172825253 15669948 3 18335983069505813506 16752209 62 18191849163841337841 16945 1 18336248112106682153 17804303 29 18342739624092767729 17870717 6 18270978834112721814 18186145 218 11242514580491644384 19107657 162 18131071524291541030 20281407 28 18342176674286838264 20645476 183 17530964670388796675 20871998 22 18123185964051131457 20871999 31 18333730221430087821 21061003 4 16917068849989431696 21634736 98 18262240023005945548 23402539 116 18270388404800395309 23403322 49 18272656701673154694 23557571 272 18201151075663409272 23559900 14 18341041948691967032 238078 22 18339372949732441828 2748010 2 18120919862212790601 559249 180 17899126114802117130 603831 33 18113338587979245858 67856867 119 18187361065547659876 7364860 26 17981322614285956601 8809292 202 18410012160590458659 9709674 26 18271246002564120022 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 291.46 7.3 2.39 0.86 7.57 0.16 0.06 3.55 1.72 -1.81 -0.18 0.71 0.07 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 618.568 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 8 9 3 5 2 10 4 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.19 10 -0.15 11 -0.15 12 0.27 13 0.27 14 0.19 15 -0.15 2 -0.81 20 0.15 21 0.27 22 0.15 23 0.15 3 0.03 30 0.15 4 0.18 5 -0.18 6 0.27 8 -0.15 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 cation 1 3 cation 1 3 donor 5 3 5 7 8 9 rings 6 7 8 10 11 14 15 rings 15 0 0 0 0 0 0 0 1 1