53968399 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 5 11 11 19 20 5 6 7 12 13 8 14 9 15 10 16 10 17 18 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 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 3.822 1.5443 3.4353 -0.7377 0.6811 -1.4014 -1.4009 -2.7284 -2.7278 -3.3915 2.9052 0.8728 0.8728 -0.8951 -0.8942 -3.2451 -3.2442 -4.4246 2.8731 4.4408 0.0021 0.0002 -0.0015 -0.0007 -0.0012 -1.2083 1.2077 -1.2076 1.2084 0.0008 0.0001 -0.8896 0.8856 -2.1564 2.1553 -2.1478 2.1492 0.0014 -0.0026 -0.0016 1.5059 0.2618 -1.1453 -0.4086 -0.8685 -0.1922 -0.195 0.2378 0.2349 0.4513 0.1179 -1.4829 -1.4852 -0.3528 -0.3579 0.4069 0.4019 0.7864 -1.9886 -1.282 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03377E0F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 26.0203 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10857977 72 18342740740821077437 11132069 177 18344144799979335185 12932764 1 17632294571093482894 13024252 1 14634868639671645821 14144814 61 18187083957650245428 15669948 3 18336269049555357030 18186145 218 15267064757130918844 190213 19 17894629249266371234 19422 9 17603307046422660754 20279233 1 17775281664544692182 20645464 45 17917988382209097819 20645477 70 15357965768418547050 20715346 28 17704354381334392420 20871998 184 18200882884714596535 22485316 2 15574714711498919841 23402539 116 18342446055173681271 3248919 1 18335134289357621742 369184 2 17203328905630693511 77492 1 17676213480479866484 90316 7 18114457864387804213 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 219.37 6.97 1.16 1.08 4.82 0 0.1 0 1.99 -1.11 0.04 1.11 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 436.88 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 131 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 2 20 6 10 15 14 18 17 16 7 9 5 12 13 8 11 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.38 10 -0.15 11 0.59 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.37 2 -0.43 20 0.37 3 -0.8 4 -0.14 5 0.42 6 -0.15 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 2 1 1 acceptor 6 4 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 2