19705715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 53 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 9 10 10 11 11 8 7 18 12 5 6 10 8 13 9 14 8 9 15 11 12 16 17 1 1 1 3 2 1 1 1 1 2 1 2 1 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 -2.6926 -3.5253 3.484 0.5847 -0.192 -0.0202 -2.1785 -1.5736 -1.4018 2.0256 2.6482 2.8416 0.2832 0.5679 -1.8579 2.0949 3.7231 -3.7485 2.4584 -0.5545 1.3408 -0.3575 0.7794 -1.5463 -0.4614 0.7275 -1.5984 -0.3047 -1.0866 0.6033 1.7041 -2.4424 -2.5318 -1.7843 -1.0423 -1.4584 0.5323 -0.4148 -1.0507 0.1459 0.3692 -0.2619 -0.223 0.1847 -0.4462 0.3377 1.2527 -0.4258 0.6918 -0.4463 -0.7653 1.8744 1.4025 -0.6957 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012CAF7300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.4167 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18201710756819443125 12491281 212 18335992999101177176 12932764 1 17060331920511170142 13380535 21 17986684666585864665 13380535 76 18054780690243213873 13538477 17 18336255855574131002 14325111 11 18340485573494556352 14897335 6 17983566417292120497 15669948 3 18343015635691781887 15775835 57 18335148561444580660 16945 1 18201710782367629155 19026448 4 16443057292775108735 19422 9 18334011666215485315 20510252 161 18131631183957135513 20645476 183 18188772871830011342 20653085 51 18266473026328646810 20711983 171 18341335500283264236 21501502 16 18337952281708894585 21524375 3 18125435315923524393 23463225 33 18265044747886983554 23552423 10 18337670789484230114 23559900 14 17774440470226707562 23598291 2 18188209776158411778 2748010 2 17985270673099867999 3248919 1 18337382760302698466 369184 2 17095234821992111739 5084963 1 18115573873021270242 53812653 8 18412267246154137635 8030462 33 18409162242528874450 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 248.04 5.52 2.16 0.94 0.87 0.49 0.11 2.35 -0.21 -1.35 -0.18 0.59 0.11 -1.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 498.31 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 148.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 6 3 2 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.08 10 0.04 11 -0.3 12 0.49 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.45 2 -0.53 3 -0.56 4 0.03 5 -0.15 6 -0.15 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 11 hydrophobe 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 12 0 0 0 0 0 0 0 1 3