5284459 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -1 3 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 3 3 11 5 6 7 8 12 9 13 11 14 10 15 10 16 17 18 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 7 4 14 11 18 3 2 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 3.8497 3.2693 3.0164 -0.7119 -1.5714 -1.228 0.7226 -2.947 -2.6036 -3.463 1.6669 -1.1868 -0.5872 0.9904 -3.6163 -3.0061 -4.5342 1.5484 -0.5901 0.803 -0.0621 0.2032 1.2554 -1.0692 0.4328 1.0353 -1.2895 -0.2372 -0.4816 2.2535 -1.9077 1.4439 1.8544 -2.2795 -0.4085 -1.4893 -0.7775 0.8266 -0.0256 0.0681 -0.2477 0.3133 0.1412 -0.3183 0.2427 -0.0732 -0.1496 -0.4436 0.5741 0.4435 -0.5644 0.4363 -0.1275 -0.5186 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050A26B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 31.769 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18413101766821581104 11062470 55 18410855468728645893 12032990 46 18337397135948589363 12932764 1 17385435518823000308 13024252 1 16370446657505114681 13296908 3 18272652359197188174 14144814 61 18187359913419907640 14325111 11 18409728439245430424 18186145 218 18341894052274524936 20201158 50 18272371953445970151 20279233 1 18272931626682131926 20281407 28 18411422838235284339 20645464 45 18201726137028517879 20645477 70 17561083558117324598 20871998 184 18270403909722218871 23402539 116 18343575245020236821 23552423 10 17896320388476053221 23559900 14 18411696557212941954 3248919 1 16732986418385833202 369184 2 16774078475241028635 6333449 129 18410853252889498581 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 209.66 6.44 1.25 0.72 4.57 0.01 -0.01 0.2 0.46 -0.82 -0.02 0.26 -0.01 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 435.234 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 119.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.52 10 -0.15 11 0.05 12 0.15 13 0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.52 3 0.84 4 0.03 5 -0.15 6 -0.15 7 -0.18 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 1 anion 1 2 acceptor 6 4 5 6 8 9 10 rings 11 0 0 0 1 1 0 0 1 2