50941095 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 31 32 33 8 8 8 7 7 7 6 6 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 2 -1 6 1 1 2 3 4 4 4 5 5 6 7 7 8 9 9 10 10 10 12 12 13 13 14 14 15 16 17 17 18 19 19 20 20 21 21 22 11 6 6 7 11 23 8 9 16 8 12 14 11 13 15 16 19 17 24 15 25 18 26 27 20 18 28 29 21 30 22 31 22 32 33 2 1 2 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 13 9 25 15 27 10 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 31 32 33 1.4447 -2.7779 -2.7073 3.2803 1.487 -2.9761 3.7756 2.871 1.0288 -2.7104 1.9327 5.1513 -0.4226 3.3658 -1.2412 -3.5263 5.6317 4.7403 -3.2813 -4.9132 -4.6683 -5.4843 3.9399 5.852 -0.7786 2.683 -0.8613 6.7001 5.1151 -2.6652 -5.5627 -5.1132 -6.5642 3.1063 -2.8251 -2.1327 1.756 -0.3828 -1.9479 0.4758 -0.5775 0.8056 0.3686 2.0092 0.2678 1.0347 -1.8584 0.2558 -0.6962 -1.0134 -2.0757 1.5819 -0.5479 1.7304 0.6655 2.5215 1.0906 1.8417 -2.6966 -0.5406 -1.1848 -3.0742 2.424 -1.3685 2.6746 0.7811 0.649 -0.4154 1.6665 0.2936 0.0007 0.4569 0.0283 -0.1147 0.2471 -0.3226 0.4178 -0.0889 0.3733 -0.3797 -0.3344 0.0592 -0.353 -0.4983 -0.7066 0.0572 -0.7089 -0.3269 0.3974 0.0231 1.0024 -0.4955 -0.9699 -0.4457 -0.7041 -1.0132 0.3522 -1.009 -0.3289 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 03094CA700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.3406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.785 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17749393633536914171 10835480 77 18412255143074246576 11405975 8 18412545444060544593 11552529 35 17772473640923555627 12516196 113 18202559558294804368 12555020 224 18340477903411005295 12596602 18 15338823288074582694 12788726 201 18056473954855540345 13402501 40 18410575054741044767 13544592 145 18334856108736845405 13583140 156 17702094987881696129 14341114 176 18411704300406415621 14386348 63 18413392025080037694 14617045 38 18334300837990134379 14866123 147 17551238358966084296 15183329 4 18337107861063206425 15196674 1 18411699919518564326 15352361 1 18413108338342687204 15788980 27 18409449184898661236 17349148 13 15913325818843053413 17844677 252 18410862048613924861 200 152 17846495911430939985 20645477 70 18131070411736600118 20681677 155 18040997315266563369 21033650 10 17098070329847915276 21065198 57 18339922718326074429 21267235 1 18272376317987174926 21279426 13 18194119616687252029 221357 26 18411131416504894645 221490 88 18337959012144174104 2215653 11 18340480093517213629 23559900 14 18411974788804042289 239999 70 18412826863898986518 26918003 58 18342736304183118752 3004659 81 18188210897598914030 314173 41 18410575072300455444 3298306 158 18265045847762881231 335352 9 18412262801116447669 3421961 26 18343861126401791128 3545911 37 18411136939410701141 3680242 22 18189612740137491722 4015057 19 18271231829240614749 4073 2 18186805815921688698 4214541 1 18410011027014491597 44062 13 18410293635741580335 46194498 28 17967817175718164460 465052 167 18060421283741328142 4921388 177 17023193759515538635 5104073 3 18412260666180111376 5283173 99 18263079920692823164 542803 24 14345796028432461397 633830 44 17168143489574879016 9709674 26 18336826519489022731 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.2 13.16 2.7 0.83 1.01 0.2 -0.13 2.69 2.05 0.01 -0.36 -0.38 0.14 1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 923.856 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.2 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 10 15 16 5 18 17 9 14 2 4 8 6 12 11 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 10 0.03 11 0.63 12 -0.15 13 -0.14 14 -0.15 15 -0.18 16 0.13 17 -0.15 18 -0.15 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.55 5 -0.63 6 0.91 7 0.12 8 0.18 9 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 donor 1 5 acceptor 6 10 16 19 20 21 22 rings 6 4 5 7 8 9 11 rings 6 7 8 12 14 17 18 rings 22 0 0 0 1 1 0 0 1 3