67832777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 6 7 7 8 9 9 11 11 12 12 14 14 14 15 15 15 16 16 16 8 28 10 6 10 14 13 29 30 6 7 8 11 12 15 9 10 16 13 17 13 18 19 20 21 22 23 24 25 26 27 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 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 23 24 25 26 27 28 29 30 -1.0142 -3.1966 -0.8794 4.0225 0.2843 0.339 1.4896 -1.0318 -2.1696 -2.1331 1.5944 2.7248 2.7771 -0.8116 1.5631 -3.5583 1.673 3.652 -0.2928 -0.2916 -1.809 1.0399 1.1787 2.5966 -4.1546 -3.581 -4.0604 -1.9076 4.8802 4.0598 -2.6633 1.5437 1.533 1.3427 -0.625 0.7809 -1.3513 -1.2859 -0.5762 0.9209 1.4189 -0.7037 0.6814 2.9938 -2.8471 -1.1626 2.5031 -1.2716 3.3298 3.3404 3.4427 -3.2381 -3.2922 -3.2028 -0.6933 -2.2346 -0.993 -3.0006 0.8069 2.3525 -0.1183 0.0667 -0.0159 -0.0015 -0.0176 -0.0273 0.03 -0.0369 0.0005 0.0265 -0.0283 0.0341 -0.0016 -0.0252 0.0819 0.033 -0.0423 0.0639 -0.9285 0.8733 -0.028 0.9606 -0.8414 0.1764 0.8238 0.2416 -0.9251 -0.2814 0.0042 -0.0413 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040B0BC900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.0009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.469 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 16392962796137905930 10608611 8 18338514144919785764 10967382 1 18338799017141527662 11132069 177 18412258463078146168 11680986 33 18265056842441035987 12382932 28 18411138026042526545 13140716 1 18265902358720031923 13380535 21 18339089193737771808 13380535 76 18409445907923367618 13897977 150 18338795602911650181 14614273 12 18187916300652861796 14790565 3 18193858134916082041 15196674 1 18410575080373386368 15442244 35 18050284765242658826 15536298 74 18343021060562446238 15775835 57 18413113839837259736 16945 1 17978509737213722519 193761 8 18194401087084132334 20510252 161 18343868830908352153 20588541 1 18338801233397523371 21267235 1 18410019852866544042 21501502 16 18339077090504204906 2334 1 18410855456170902063 23366157 5 17969226646946573602 23402539 116 18270953673782857911 23419403 2 15955743727332686097 23463225 33 18408321094421360456 23559900 14 18198619939761373702 238 59 16454570021036563765 2748010 2 18410577249648447063 2897 32 18409168775031693894 335352 9 18122626054644366614 34934 24 18411410744018854855 353137 74 18408879646333545472 43471831 8 18407755945898689266 5104073 3 18410292493047626312 528886 8 18267298910117258946 53812653 166 18342736329652515240 589210 1 18194401087226531154 7364860 26 18269554927868546494 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 307.57 5.08 3.07 0.6 0.35 0.18 0 -0.63 -0.08 -0.14 0.01 0.01 0.01 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 664.818 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.4 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.53 10 0.62 11 -0.15 12 -0.15 13 0.1 14 0.3 15 0.14 16 0.14 17 0.15 18 0.15 2 -0.57 28 0.45 29 0.4 3 -0.48 30 0.4 4 -0.9 5 0.03 6 0.12 7 -0.14 8 0.05 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 acceptor 1 4 cation 1 4 donor 6 3 5 6 8 9 10 rings 6 5 6 7 11 12 13 rings 16 0 0 0 0 0 0 0 1 33