10394 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 21 12 22 12 5 6 13 14 7 8 12 15 16 9 17 10 18 11 19 11 20 1 1 1 1 2 1 1 1 1 2 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 4.4128 -4.2845 -3.8736 -1.1019 0.3555 -2.002 1.0428 1.0316 2.4063 2.3952 3.0825 -3.4647 -1.3365 -1.3406 -1.7909 -1.8164 0.5269 0.5071 2.9301 2.9163 4.7245 -5.2308 0.0071 0.0785 -0.0845 -0.0131 -0.0077 0.0369 1.2018 -1.2125 1.2064 -1.2078 0.0016 -0.0066 0.8333 -0.9055 -0.8176 0.9607 2.1471 -2.1615 2.1554 -2.1495 0.9278 0.062 0.4728 1.2276 -1.0003 -0.7184 -0.4032 0.5221 -0.3013 -0.2111 -0.0073 0.0831 0.1849 0.1512 -1.3785 -1.3131 1.1751 1.0816 -0.4469 -0.2858 0.0699 0.2324 0.5047 0.9697 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000289A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.4254 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18408884040301373692 11062470 55 18260265239681590335 11471102 20 18409162216933137620 12251169 10 18410013247190700243 124424 183 17603578630142449125 12500047 106 16732975427860019227 13922767 16 18410006645799715940 14144814 61 18343303652161932635 14251717 144 18411414012114505319 14252887 29 18336270059204928962 15775835 57 17346320392675275795 17844478 74 17968092001758089156 200 152 18271794727664653541 20201158 50 18114180817527078803 20279233 1 17749107781824452267 20281407 28 17095526166793002155 20645477 70 18263913355012719471 20871998 22 18126288532778597774 22485316 2 16298382461406211666 23402539 116 17604139394242392567 23402655 69 18341323414625062693 26918003 58 18261115179798123657 2748010 2 18050834534526686654 57812782 119 18113053831309897773 581208 293 18409726270466391558 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 229.35 7.61 1.12 0.87 4.45 0 0.02 0 1.6 -0.88 -0.05 0.67 0 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 471.599 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 7 6 4 5 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.53 10 -0.15 11 0.08 12 0.66 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.15 21 0.45 22 0.5 3 -0.57 4 0.14 5 -0.14 6 0.06 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 12 anion 6 5 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 2