776411 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 28 29 30 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 9 9 9 11 12 12 13 13 14 15 15 16 17 17 17 18 18 18 8 10 5 6 10 14 17 18 8 11 7 12 8 13 10 11 14 19 15 20 16 21 22 16 23 24 25 26 27 28 29 30 2 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 9 10 11 14 22 4 2 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 28 29 30 1.3018 -0.7179 0.389 -4.2337 0.0002 1.7692 2.3299 1.2222 -1.8466 -0.6758 -1.3265 2.5564 3.692 -3.121 3.9422 4.5025 -4.2467 -5.5373 -1.8528 2.1348 4.1234 -3.353 4.6025 5.584 -3.5751 -4.01 -5.2471 -5.4351 -6.0469 -6.1688 2.9392 -2.5123 -0.4188 0.0428 0.8979 -0.5468 0.7421 1.7323 -0.3431 -1.299 1.0154 -1.6768 0.9485 -0.7345 -1.4851 -0.1897 1.3849 -0.4971 1.9491 -2.6742 1.9417 -1.7954 -2.3484 -0.0785 1.479 2.1336 1.628 -1.2937 -0.9054 0.2822 0.1085 -0.0705 -0.0026 0.0272 0.0432 -0.0114 0.0302 0.0671 0.0072 -0.029 0.0515 -0.0515 0.0328 -0.0023 -0.0491 -0.0077 -0.5496 0.4061 0.1076 -0.0836 0.0648 0.0293 -0.0797 -0.0072 -1.4097 0.2123 -0.9287 1.1514 -0.4728 0.8465 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BD8DB00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 79.3915 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.81 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18411418410551224422 11471102 20 18411134749014004636 11578080 2 16914524738875606019 12011746 2 18341618101000134670 12032990 46 18338801117559928982 12236239 1 17703792527014388875 12403259 226 18408880759358303349 12403259 415 18334851723802472941 12507560 14 18273496762531112468 12715332 25 18130785681138151935 13140716 1 18122618620435967224 13675066 3 18410854386697554825 13690532 89 18411700971753656459 13862211 1 18411132515615706063 14115302 16 18041571320534545366 14178342 30 17980458368461256626 15099037 51 18410575076205175679 15196674 1 18410292480157474685 15442244 35 18412827962619290961 15536298 74 18343300375059655336 16945 1 18339360880853383912 18186145 218 18343865532832053573 19591789 44 18265894666090888415 200 152 18060134328032880337 20028762 73 18202279251813839415 20510252 161 18200875059146857840 20645477 70 18341051830757821326 21029758 11 18343017774659510688 21267235 1 18411708651640777158 21279426 13 18192429663062597503 21501502 16 18123467447385739566 221357 26 18410002218421930077 221490 88 18263932205549919139 2334 1 17618785099382613272 23402539 116 18272359854681275134 23402655 69 18342454824626682349 23463225 33 18411138013679805438 23559900 14 18272366503907756232 2748010 2 18267018363006380564 3004659 81 18114748132016865142 335352 9 18411136930878594310 34934 24 18339918307768999946 4214541 1 18409730651834160769 465052 167 18411144653557248991 495365 180 17489013964003931986 5104073 3 18410292480495235137 537710 114 18410299112009109412 602551 16 16081945869990947083 69090 78 18341609334597681159 7364860 26 18269835479390462776 7832392 63 18269550701414817038 9709674 26 18337956812841876227 9981440 41 17404009817696185145 9999458 23 18040435537559606487 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 348.73 9.17 2.19 0.63 7.12 0.44 0.01 -0.93 -0.14 -0.84 0.02 0.11 0.02 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 775.119 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 188.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 0.62 11 -0.15 12 -0.15 13 -0.15 14 -0.05 15 -0.15 16 -0.15 17 0.37 18 0.37 19 0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.29 4 -0.84 5 0.12 6 0.12 7 0.09 8 0.47 9 0.01 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 1 acceptor 1 2 acceptor 1 4 cation 5 3 5 6 7 8 rings 5 3 5 9 10 11 rings 6 6 7 12 13 15 16 rings 18 0 0 0 1 1 0 0 1 1