42864 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 17 8 8 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 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 13 14 14 14 9 15 30 15 5 7 8 16 6 17 18 9 10 19 20 21 22 23 24 12 13 25 12 13 14 26 27 15 28 29 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 1.6104 -4.8512 -2.8613 3.5003 2.8774 1.3712 3.0876 3.0882 0.73 0.648 -1.4021 -0.664 -0.7461 -2.8926 -3.4959 4.5919 3.1799 3.3195 2.0125 3.4567 3.5622 3.6642 2.0312 3.2929 1.143 -1.1786 -1.3096 -3.2957 -3.2341 -5.2412 2.5445 -0.2592 -0.9281 -0.6286 0.0979 0.1803 0.01 -2.1028 1.2516 -0.8518 0.2612 1.2925 -0.8108 0.3043 -0.361 -0.5765 -0.414 1.0965 -0.0329 1.0352 -0.5377 -2.6567 -2.2467 -2.5652 -1.6899 2.126 -1.6206 -0.1907 1.3463 -0.6903 0.596 0.5705 1.4346 0.4223 -0.7859 -0.7383 1.7511 0.4094 -0.1338 -1.3198 -0.6907 -0.1099 -1.2958 -0.6655 0.5559 0.3281 -1.7105 -0.8851 1.9428 1.8279 2.5751 1.1597 0.6531 -0.5619 -1.8018 0.3632 -1.7517 -1.5574 -0.6912 1.3606 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000A77000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.5361 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.43 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11086676 242 18343297063819497584 11206711 2 11530752696048141647 11471102 22 18413389843030695572 11769659 78 16950278507462887442 11796584 16 17458345230489119795 12202030 40 17096066082915890802 12251169 10 18273212023321228143 124424 183 18334569106174206941 12633257 1 18339941371701130155 12644460 14 18339366378375002488 12670546 177 11026099974423279827 12824470 246 17096915872576654690 13172582 1 18060698403067279956 13705890 14 16950282901588841436 14252887 29 18201159867229128014 14350558 41 17458634397182421614 15375462 189 18411131442342893310 15422964 175 18261949627308515858 15653759 3 18259702302803209005 16945 1 18201997729006016444 18186145 218 15338840832852125260 20231682 184 13110963132359891680 20559304 39 18411703179767916396 20645477 70 17603871130310991891 21501502 16 17914326033625902109 23114952 82 9942989761556733305 231179 274 11672063047357284702 23382010 3 7925328715580899886 23557571 272 14852145356945060980 23558518 356 16902983302911119032 23559900 14 17749110019001299437 2748010 2 17700138694571002820 31174 14 18336824294258470828 4047638 21 13614246979224692007 4175511 335 8142097437402902888 449060 23 15068620482996550111 474 4 15841544201917670730 4990 188 12757153480581176753 81228 2 17909553856888511228 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 298.82 6.89 1.81 1.38 5.03 0.77 -0.26 -2.08 -3.01 -1.49 -0.2 -0.12 -0.29 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 603.198 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 176.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 6 2 7 9 4 12 10 3 11 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.15 11 -0.14 12 -0.15 13 -0.15 14 0.2 15 0.66 2 -0.65 25 0.15 26 0.15 27 0.15 3 -0.57 30 0.5 5 0.14 6 -0.14 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 2 acceptor 1 3 acceptor 3 2 3 15 anion 3 4 7 8 hydrophobe 6 6 9 10 11 12 13 rings 15 0 0 0 0 0 0 0 1 1