735660 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 8 8 7 7 7 7 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 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 10 10 12 12 13 14 14 15 15 16 16 17 9 10 11 7 8 11 5 11 12 6 13 9 18 19 10 20 21 22 23 24 25 13 14 15 16 26 17 27 17 28 29 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 -4.6533 -0.5052 -1.9296 0.4168 0.3234 1.5398 -2.9866 -2.3669 -4.2217 -3.6497 -0.7015 1.7501 2.4318 2.4091 3.832 3.8053 4.5064 -2.6344 -3.2211 -2.5439 -1.6047 -5.0388 -4.0275 -3.4642 -4.0417 1.8789 4.3839 4.353 5.5908 0.3126 -1.9411 -0.0936 0.1082 1.4228 1.9479 -0.7736 1.1496 -0.9561 0.9046 -0.7336 -0.2415 0.9532 -1.4397 0.9837 -1.3966 -0.2068 -1.7367 -0.1316 1.8837 1.525 -1.3804 -1.6317 0.2516 1.8532 -2.3695 1.9052 -2.3074 -0.2035 0.3272 -0.0752 -0.2921 -0.1007 -0.4205 -0.4281 -1.0398 0.3629 -0.1719 1.1543 -0.1323 0.0451 -0.1558 0.342 -0.0668 0.4263 0.2254 -1.4227 -1.897 -0.4308 1.0502 -0.7633 0.6696 2.0158 1.5343 0.5106 -0.2217 0.6556 0.2981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B39AC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.114 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.475 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18201432593246654447 10980938 120 18334573534274913218 11471102 20 18333446560620803046 12107183 9 17693381040287687643 12236239 1 18272931626908803375 12251169 10 18411419509593210909 12670546 56 18131343133232487425 13140716 1 18263077889642219128 13167823 11 18343301474397489135 13675066 3 18131631170935031187 13690532 89 18408601465607397758 13760787 5 18187083957808507764 14004511 7 18272373061747758681 14144814 61 18410290315562535786 14178342 30 18122608716457660498 14252887 29 18340489976432335066 15196674 1 18410573976566817300 15309172 13 18408041801525659851 15375462 189 18187641363038362258 15442244 35 18411418371674810328 15536298 74 18342457041183156746 16945 1 18333447668812231132 17844478 74 17386002849516378884 17862501 102 18342454855092360331 1813 80 17896048667533680710 18186145 218 18410855447275019102 18522853 276 18342455945718686969 200 152 18342449366393097183 20279233 1 16443062802817028259 20645477 70 18260820471457974694 20671657 1 18191874628428467244 21267235 1 18410018719385444590 2255824 54 18334298712250030012 22646028 1 18343016705317778647 23184049 59 18408887321582632182 23402539 116 17989199361284519285 23402655 69 18411415098820255125 23463225 33 18410012117603654574 23557571 272 15770062739646893049 23559900 14 16845301514442218412 2748010 2 17975119956151078988 42 15 18410012121830030482 474 4 18116995705139827316 5104073 3 18411698811337667155 573450 72 18060696178527512411 69090 78 18411696608009147219 7364860 26 18268988851210679640 77779 3 18412545409579259275 9709674 26 18341618139291473446 9981440 41 17330825232840322768 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 318.19 9.04 1.71 0.8 2.3 0.01 -0.04 -0.55 -1.16 -0.51 0.03 0.45 0.04 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 688.012 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 174.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 14 10 13 16 9 8 7 3 6 5 2 11 12 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.56 10 0.28 11 0.64 12 -0.15 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.66 4 0.56 5 -0.42 6 -0.23 7 0.3 8 0.3 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 5 4 5 6 12 13 rings 6 1 3 7 8 9 10 rings 6 12 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 1