951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 11 5 19 10 22 12 23 7 20 21 6 7 13 8 9 14 15 10 16 11 17 12 12 18 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 5 1 6 7 13 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 2.3618 -2.1949 -3.637 4.1414 1.9843 0.4989 2.6876 -0.1668 -0.2249 -1.5562 -1.6143 -2.2799 2.3356 2.3987 2.4037 0.3816 0.2787 -2.1659 3.3109 4.424 4.569 -3.1504 -3.9658 0.0646 2.0746 -0.2848 0.3263 -0.4404 -0.3956 0.3834 0.8299 -1.5794 0.8715 -1.5378 -0.3123 -1.479 1.4389 0.0085 1.7602 -2.5422 -2.4677 -0.1114 0.7713 0.874 1.9156 -1.1956 1.5271 0.0527 -0.231 -0.7238 0.2392 0.1146 -0.8579 0.1417 -0.0281 0.026 -0.1437 -0.1167 0.1908 -0.8072 -1.8479 0.265 -0.0509 -0.2543 1.6422 0.1483 -1.4697 -0.0399 -0.3214 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000003B700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.2622 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11206711 2 18340476807920116077 12716758 59 18343864398654901218 12897270 3 18412265068531956614 12932764 1 17775558736932147454 13024252 1 17894916264856544663 13380535 21 18055926398412677121 13538477 17 18114174293635468370 14325111 11 18337956688398035836 14993402 34 18259704514368247877 15310529 11 16805311202307622575 15775835 57 18040438767586250076 16945 1 18412536635161618067 20201158 50 17632587054134748166 20645464 45 17702929431360404554 20645476 183 17894630400154563471 21040471 1 18340200769992063827 21501502 16 18196935474434893543 23235685 24 18410572885703250471 23402539 116 18341325660523557094 23402655 69 18196633122650955277 23552423 10 18190740821539553923 23559900 14 18059014974537372918 2748010 2 18123751959321059903 369184 2 14764628637746539251 5084963 1 18131073731334869418 53812653 8 18335421257439183187 77492 1 17822004316034697394 8030462 33 18409439284967648654 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 224.37 5.32 1.51 0.86 2.72 0.14 0.17 0.76 -0.96 -1.08 -0.02 0.66 0.02 -0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 463.882 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 129 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 9 4 6 3 7 8 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 0.08 11 -0.15 12 0.08 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.53 20 0.36 21 0.36 22 0.45 23 0.45 3 -0.53 4 -0.99 5 0.42 6 -0.14 7 0.27 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 6 8 9 10 11 12 rings 12 1 0 1 0 0 0 0 1 10