54705695 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 9 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 9 9 9 11 11 12 12 13 13 13 14 15 14 8 25 10 7 10 18 8 9 10 7 8 11 12 13 16 17 14 19 15 20 21 22 23 15 24 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 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 4.2242 -0.6243 -2.8054 -0.5301 -1.8212 0.6338 0.6666 -0.6841 -3.2087 -1.7745 1.8579 1.8757 -3.9559 3.0685 3.0774 -3.768 -3.1931 -0.4709 1.8909 1.8902 -3.4344 -4.9546 -4.0835 4.0189 -1.5224 -1.0612 -2.425 1.8361 1.741 -0.3308 -0.3896 1.0099 -1.0481 -0.8985 1.1666 -1.0757 1.7056 -0.8515 -0.3835 1.0047 -0.3409 -1.9296 2.754 -2.1602 2.7905 -1.4288 -1.2844 0.17 1.5387 -2.7899 0.0748 -0.1962 -0.2112 -0.0214 -0.2215 -0.0541 0.0262 -0.1605 -0.3545 -0.1554 -0.047 0.1378 0.9617 0.0623 0.1591 -1.1163 -0.7218 0.033 -0.119 0.2026 1.733 0.8411 1.3327 0.2442 -0.1733 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342BE1F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.5693 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.47 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411693301005797992 10967382 1 18267019642669296780 11132069 177 18271799163822622499 11471102 20 18411131480675767759 11543360 7 15574722429645094230 12032990 46 18408888446726939619 13140716 1 18339078172889010161 13221675 6 18338515343157502650 13380535 76 18266171721978612397 14144814 61 18410854373675528832 14325111 11 18410853256915784812 15196674 1 18410854364959181972 15219456 202 18341608226601509856 15309172 13 18342744030898213331 15442244 35 18411134719329022170 15536298 74 18343300396772076488 16945 1 18267297827553411140 17804303 29 18412827954440611612 17844478 74 18187649136865844609 193761 8 17402048297710217991 19422 9 18113341894718980724 200 152 18059845182566391173 20510252 161 18272651250900837217 20645477 70 18411972572869904159 21029758 27 18260276273289251532 21267235 1 18410301310995642926 21501502 16 18411701001945294444 2334 1 18411134740519314381 23402539 116 18343009012947209167 23463225 33 18409449202041756516 23559900 14 18271523088711787014 2748010 2 18410568461976775365 43471831 8 18262233300923847674 5104073 3 18410570661316471288 528886 8 18267575827938457160 69090 78 18272645796371440303 7364860 26 18270679908789726240 8809292 202 18260552272161846691 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 284.7 6.18 2.04 0.68 0.09 0.16 0.06 -1.1 0.87 -0.17 -0.09 -0.3 -0.04 0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 616.601 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 156.7 Conformer RMSD 7 2011.09.13 0.4 Diverse Conformer ID List 6 2011.09.13 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.19 10 0.62 11 -0.15 12 -0.15 14 0.19 15 -0.15 18 0.37 19 0.15 2 -0.53 20 0.15 24 0.15 25 0.45 3 -0.57 4 -0.55 5 -0.12 6 0.03 7 0.12 8 0.05 9 0.14 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 6 1 13 hydrophobe 1 2 donor 1 3 acceptor 1 4 donor 6 4 5 6 7 8 10 rings 6 6 7 11 12 14 15 rings 15 0 0 0 0 0 0 0 1 12