35412 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 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 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 3 4 7 10 3 5 8 11 12 13 6 14 15 6 16 17 18 19 9 20 21 22 23 24 25 26 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 7 10 3 1 2 3 5 8 11 3 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 0.9372 -1.368 0.081 0.3049 -1.9855 -1.1368 2.3613 -2.2079 3.0137 0.9801 -1.3636 0.0961 0.4876 0.8904 0.3248 -2.0892 -2.9948 -1.1495 -1.5746 2.3703 2.9596 -1.7887 -2.2495 -3.2339 2.6021 2.9122 4.084 -0.3405 0.7279 0.8628 -1.6545 -0.5926 -1.7918 -0.2026 1.9152 1.0761 -0.3638 0.7308 0.9664 1.7912 -2.5061 -1.7033 -0.5836 -0.7046 -1.8893 -2.7101 -0.2217 -1.0573 2.8572 1.9681 1.8362 1.9619 1.1937 1.0554 0.2459 0.3149 -0.1748 -0.2302 -0.162 0.2514 -0.2901 -0.1529 0.1978 1.3437 1.4132 -1.2679 0.2411 0.1362 -1.3265 -1.2547 0.2516 1.3439 -0.1558 -1.3864 0.0485 0.216 -1.2461 0.2216 -0.2948 1.2814 -0.0349 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00008A5400000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.4697 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 100427 49 17619913198085793169 12716758 59 18412268324296508450 12897270 3 18340486759079551430 13380535 76 18339073779226870439 14325111 11 18411136918304967296 14390081 3 18341328916225051816 16714656 1 18339645662627929834 16945 1 18336551628306845102 18185500 45 17690002657609512111 19973954 147 18339083795365008740 20653085 51 18337686234391854736 20871998 184 18199757018761186823 21040471 1 18337675200309628358 23235685 24 18411133598110670149 23552423 10 18333172777946746454 2748010 2 18337962168660423471 369184 2 18410854399519244066 5084963 1 18202284714404551522 6333449 129 18412823616149265088 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 185.22 3.68 2.01 0.67 2.09 0.14 0 -1.58 0.01 -0.95 0.02 0.01 0.01 0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 351.398 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 113 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2012.02.08 1 23 17 7 11 20 15 22 12 4 10 19 16 8 13 2 3 24 5 14 21 18 9 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 9 hydrophobe 6 1 2 3 4 5 6 rings 9 2 0 2 0 0 0 0 1 1