9189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 7 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 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 5 8 3 4 6 5 7 8 9 10 11 15 12 16 17 13 18 14 19 13 20 14 21 22 23 1 2 1 1 2 1 2 1 2 2 1 1 1 1 1 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 0.7247 -0.7189 0.7163 -1.3928 1.3812 -1.5291 1.5113 -0.6237 -2.7971 2.7729 -2.9256 2.9042 -3.5597 3.5365 -1.0853 1.0567 -1.0822 -3.3066 3.2915 -3.5133 3.4878 -4.6439 4.6206 -2.0166 0.3986 0.4009 -0.8405 -0.8484 1.5619 1.5744 -1.995 -0.906 -0.8805 1.4918 1.5169 0.2573 0.2852 2.5543 2.5615 -2.9805 -1.8675 -1.8381 2.4052 2.4324 0.1995 0.2262 -0.0001 0.0002 0.0002 0.0002 0 0 0.0004 0.0002 0.0001 -0.0004 -0.0005 0.0002 -0.0001 -0.0003 -0.0002 0.0006 0.0002 0.0002 -0.0006 -0.0008 0.0002 -0.0002 -0.0006 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000023E500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.2475 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.351 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16177070789026483171 10608611 8 18410571790439448357 10967382 1 18410575071778190021 11132069 177 18412537717277053472 11471102 20 18410851023717179989 12491281 212 18410584963098597937 13140716 1 18410012091775880809 13221675 6 18410575088958091687 13380535 76 18410572889945632491 13897977 150 18410290285682498005 14144814 61 18410011035272038912 14325111 11 18410575093253260353 15196674 1 18410855464423213541 15309172 13 18411708681441538035 15442244 35 18194964032958922794 15536298 74 18343582915388819366 15775835 57 18411142436963428773 16945 1 18410856555371423399 17844478 74 18260840336008292251 18186145 218 18271531913746032092 200 152 18130494293650897469 20510252 161 18271529796416858849 20645476 183 17823434857924626198 20871998 184 18127980912769598223 21267235 1 18410865360033372135 21501502 16 18410571790428450627 21524375 3 18410571790423448715 2334 1 18410293631177152421 23402539 116 18342164609349215996 23402655 69 18269824342935786605 23463225 33 18334854983333964674 23559900 14 18272655675877623180 238 59 15804078021364214941 25 1 18337673014176523557 2748010 2 18410295825900062125 335352 9 18122343475871584412 5104073 3 18410856559650379049 528886 8 18410851062118580632 53812653 166 18341609308980572504 54173680 148 18120657095676135290 63268167 104 18340491053925515289 69090 78 18343015618743923791 7364860 26 18198062478100982014 8809292 202 18261117382473099475 9709674 26 18340773727341026478 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 283.13 5.55 2.06 0.61 0.05 0.27 0 -1.39 0 -0.02 0 0 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 641.988 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 147.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.62 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 20 0.15 21 0.15 22 0.15 23 0.15 5 0.31 6 -0.15 7 -0.15 8 0.16 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 6 1 2 3 4 5 8 rings 6 2 4 6 9 11 13 rings 6 3 5 7 10 12 14 rings 14 0 0 0 0 0 0 0 1 1