1318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 14 3 13 4 14 4 5 6 7 9 8 10 8 15 16 11 17 12 18 13 19 14 20 21 22 1 2 1 2 1 2 2 1 1 1 1 2 1 1 2 1 2 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 1.3676 -1.3675 0.6967 -0.6967 1.3924 -1.3923 0.6938 -0.6938 2.7938 -2.7938 3.4749 -3.4749 2.7202 -2.7202 1.2224 -1.2226 3.3636 -3.3636 4.5578 -4.5578 3.1941 -3.1943 1.5364 1.5365 0.3659 0.366 -0.8641 -0.864 -2.0749 -2.0748 -0.8435 -0.8435 0.3635 0.3635 1.5165 1.5164 -3.0253 -3.0252 -1.7701 -1.7701 0.398 0.3979 2.4925 2.4924 -0.0002 0 -0.0001 -0.0001 -0.0001 -0.0001 0 0 0 0 0.0002 0.0001 0.0001 0.0001 0.0001 0 0.0002 0.0001 0.0004 0.0001 0.0001 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000052600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.5323 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.442 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16177070789010678415 10608611 8 18410571790423585120 10967382 1 18410575071778183527 11132069 177 18412256242294977104 11471102 20 18338511950470825661 12491281 212 18410584967388206032 13140716 1 18410292540260662995 13380535 76 18410572885640161155 13897977 150 18410290281403270509 14144814 61 18410011030955881680 14325111 11 18410855468718271776 15196674 1 18410856563934769862 15309172 13 18411708681420491003 15442244 35 18195245503545746586 15536298 74 18271806792053824742 15775835 57 18410860957686398116 16945 1 18410573985151736967 18186145 218 18271813384422448724 20510252 161 18271811279962346633 20645476 183 17823153374373876646 20871998 184 18127699437745453743 21267235 1 18410864256221560775 21501502 16 18410853269694899303 21524375 3 18410571790423500682 2334 1 18410856589725698629 23402539 116 18342446084362856431 23402655 69 18269541759868063109 23463225 33 18335135345961741890 23559900 14 18343591729447577790 25 1 18337673009897406527 2748010 2 18410295830195029423 335352 9 18122626050365223582 5104073 3 18410575084668361171 528886 8 18410851062113351354 53812653 166 18341609304685540264 54173680 148 18120657091428666738 63268167 104 18340491045356712187 69090 78 18343578572929086823 7364860 26 18197779899328264742 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 5.28 2.1 0.6 0 0.38 0 -1.53 0 0 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 634.002 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 143.1 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 0.16 14 0.16 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 3 0.31 4 0.31 7 -0.15 8 -0.15 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 5 1 1 acceptor 1 2 acceptor 6 1 3 5 9 11 13 rings 6 2 4 6 10 12 14 rings 6 3 4 5 6 7 8 rings 14 0 0 0 0 0 0 0 1 1