65084 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 34 35 36 8 8 8 8 8 8 8 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 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 20 21 9 13 8 30 14 32 19 33 20 34 21 35 22 36 9 10 23 12 24 11 25 26 13 14 16 17 15 18 19 27 21 28 20 29 19 31 22 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 2 1 1 2 8 2 10 9 23 2 1 9 1 8 12 24 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 31 32 33 34 35 36 0.613 -0.4518 4.633 4.8636 -3.7928 -4.7225 -5.5977 0.3174 -0.1431 1.7865 2.5907 -1.6036 1.9692 3.9883 2.7327 -2.5054 -2.0369 4.7498 4.1218 -3.3793 -3.8479 -4.285 0.201 -0.0113 1.8848 2.1678 2.2384 -2.1664 -1.3333 -0.1211 5.834 5.5919 4.2665 -3.0311 -4.2434 -6.0721 0.6849 -2.8228 -1.9417 2.7664 1.005 -0.0658 0.7907 -1.6493 -0.5214 -1.9615 -0.7036 -0.1696 0.5275 -0.7568 1.6932 -0.2785 0.2609 0.4059 1.6311 0.5843 0.0449 0.4762 -1.3636 -0.8357 -2.5463 -2.5908 2.6473 -0.615 0.3578 -3.5169 0.3651 -1.7825 3.5205 1.0173 -0.3778 0.6555 -0.2791 0.2203 0.351 -0.2961 2.4198 -2.1549 0.3288 0.4617 -0.4723 0.1897 0.0606 -0.2575 -0.1751 0.148 -0.2827 -1.3134 0.9945 0.0284 -0.183 1.1916 -1.1164 0.1361 1.5144 -1.5177 -0.7341 1.0034 -0.4505 -2.29 1.8174 0.8156 0.0998 0.3834 -0.4403 3.0244 -2.9416 -0.5098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FE3C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.6803 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.863 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17760364393008035602 10912923 1 18060136548230330957 11089746 13 17846217804510689672 11471102 20 18335415760339986854 11796584 16 15195015903467496700 12107183 9 17409943431121552971 12236239 1 18059853939925527663 12390115 104 17975992169789206508 12403259 415 17749105569578516269 12616971 3 18272368642321356639 12633257 1 18334848442626378146 13140716 1 18334013934697001322 13583140 156 16733254733593408856 13631057 29 18125431167170239839 13675066 3 17385726910905350268 13760787 5 18411979152448279180 14386348 63 17240489074334292179 14739800 52 17345736612811179232 14848178 96 18196932395429197832 15196674 1 18336264634508357034 15342168 16 18335427905959094813 15375358 24 17458620108047559613 15475509 35 16153696584642492088 15475509 8 17842023017389795878 16988056 13 14675732749332890529 1813 80 17696765363149304046 18186145 218 18410579483142243350 200 152 18343013381308445237 204376 136 18335140920486576066 20612939 158 18410571782355513484 20645477 70 18261385620740398814 21033648 144 18337383941798416044 21033648 29 17458336438131791741 21033650 10 16701484311018024112 21065201 7 15574715759455174427 23184049 59 18333455335144043188 23366157 5 17343803490548633135 23402539 116 17131823257871675205 23559900 14 15864628337121981306 23569943 247 17768821857902944534 335352 9 18408603678628599742 34797466 226 15051729832578599760 4340502 62 18335435547618498667 474 4 18413674603683871978 5104073 3 18261387918827256866 6034566 193 17608947708888704204 633830 44 18200327544957582574 77492 1 17988640757859126155 8272917 22 18340488859176439862 90127 26 17894628128090288996 9981440 41 17123359444757303488 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.66 11.36 2.08 1.28 1.8 0.41 0.12 -4.43 -0.32 -2.94 0.17 2.38 -0.23 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 910.195 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 6 5 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.08 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.68 20 0.08 21 0.08 22 0.08 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.4 31 0.15 32 0.45 33 0.45 34 0.45 35 0.45 36 0.45 4 -0.53 5 -0.53 6 -0.53 7 -0.53 8 0.28 9 0.42 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 6 1 8 9 10 11 13 rings 6 11 13 14 15 18 19 rings 6 12 16 17 20 21 22 rings 22 2 2 0 0 0 0 0 1 99