15553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 17 17 8 8 7 6 6 6 6 6 6 1 1 1 1 2 3 3 4 5 5 6 6 7 8 8 9 9 7 10 11 14 11 6 10 7 11 8 9 12 10 13 1 1 1 1 2 1 2 2 1 1 2 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1.7535 -3.2007 1.8457 2.5771 -0.6512 0.4273 0.354 -0.9075 -2.041 -1.8604 1.7032 -1.0234 -3.0295 2.7071 2.2182 -1.4367 -1.7388 -0.7041 -0.9726 -0.1601 1.2201 1.804 1.0011 -0.3693 -0.8618 2.8819 1.4472 -2.207 -0.1482 0.144 -0.9608 0.9262 0.0928 0.0282 -0.0694 -0.1023 -0.0378 0.058 0.0693 -0.1776 -0.0625 -0.9253 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00003CC100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.3933 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.433 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18339629062579214178 12524768 44 18337678610724716463 12716758 59 17906171746035532087 14128692 85 18409457967975010221 161256 15 18337963388431200493 16945 1 18192994820550269141 17990270 104 18411703179372140814 19021347 11 18047471402681384516 193761 8 18410013234490843437 19973954 147 18411700958900571945 20645477 70 18338230600534106455 20653091 64 18333731342374367056 20871998 184 18272363131683442543 20871998 22 18412553097708200423 21040471 1 17616252481352974524 21501502 16 18409450310380897041 23552423 10 18260269663471641861 23559900 14 17621600511187529462 241688 4 18122630452780606856 2748010 2 18408600379334249301 528862 383 18191862546653334009 7364860 26 18342744065083780908 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 213.39 3.86 2.25 0.73 1.86 0.51 0.01 -1.25 -0.3 -0.9 0.24 -0.23 -0.17 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 430.976 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 126.7 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.18 10 0.49 11 0.63 12 0.15 13 0.15 14 0.5 2 -0.18 3 -0.65 4 -0.57 5 -0.62 6 0.4 7 0.18 8 -0.15 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 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 11 anion 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 1