9580471 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 9 8 8 8 7 7 7 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 3 -1 7 1 1 2 2 3 4 5 5 6 6 7 8 8 8 8 9 10 10 11 11 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 15 11 12 7 7 6 9 17 30 20 9 11 23 24 10 12 13 25 26 14 15 27 16 28 16 29 18 19 21 31 22 32 21 22 33 34 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 5 -1 6 9 10 8 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 34 4.1611 3.9641 -6.7863 -6.0392 0.4402 -0.5946 -5.8447 1.6178 1.545 2.8049 2.6854 3.953 2.8704 5.1746 4.0912 5.2413 -1.906 -2.9748 -2.1523 -4.5182 -4.2777 -3.4553 0.6903 1.8636 2.4327 2.7814 1.9924 6.0758 6.1901 -0.4811 -2.8013 -1.3488 -5.0809 -3.6052 3.3687 -2.0718 -0.143 1.8477 -0.1443 -0.9916 0.6724 -2.2373 -0.7379 0.0015 -2.5829 -0.7158 1.3841 -0.0529 2.0439 1.3269 -0.576 -1.4627 0.7278 0.252 -1.0498 1.1409 -2.6865 -2.6545 -2.2035 -3.6709 1.9616 -0.602 1.8444 -1.8873 -2.4803 1.4468 -1.7694 2.1623 0.3042 -0.4874 -0.2243 -0.7702 0.5937 0.7432 -0.3763 0.146 0.2795 0.0741 -0.8748 -0.2798 0.2665 -0.4072 0.1176 -0.2135 0.4638 0.6243 0.0227 -0.0934 0.3463 -0.2552 -0.218 1.1291 -1.8738 -0.9554 0.541 -0.6667 -0.3206 1.204 0.9658 -0.1149 0.4835 -0.5959 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00922FB700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.5874 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.783 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17979638940821691934 10595046 47 18272368676976468101 10693767 8 17773607027354476982 10835480 77 18409725145675901765 11595378 159 15936678285906917972 11719270 70 18343016671649773282 12107183 9 17551241666212137419 12236239 1 17131837542542621906 12403259 415 18263373623562296778 12730499 353 18409174315508221234 12769317 202 18343016739899440256 12788726 201 17060064696874063369 13402501 40 18333448759238461356 13836976 161 17846780693970481278 14528608 73 18412543236394379407 15183329 4 18271808982640282681 15196674 1 18408886269199489729 15475509 35 13038631670565824190 15961568 22 17894634798575855724 17834072 33 18343580746409352975 17844677 252 18341057311436550297 18222031 100 14476957883017218611 18335252 98 18410015477260415603 19427546 62 18410856607296438702 200 152 17846778482035741947 20157964 124 18413671309449191719 20612939 158 18342181037905272946 20645477 56 18187085048967688003 20645477 70 18201160953550158766 21033648 29 18265610073511467696 21315763 129 18409164381390919784 221357 26 18341613681199562676 22289505 5 18411982442910309372 23227448 37 18269275827687081918 23402655 69 18343021085957859538 23424782 7 18335144237172169011 23522609 53 17560540468636278521 23557571 272 17823151162312809947 23559900 14 18411980256318158370 239999 70 18342460301063958254 2916195 48 18186518821948821777 29717793 49 17489314048926307910 3004659 81 18336547127555671930 3060560 45 18201446878814387358 335352 9 18411985763553019302 34797466 226 18202290212337237079 3545911 37 18335423469479118473 4072396 5 18410845552635915338 4073 2 17968383432553712946 46194498 28 18271529688995171470 495365 180 18201431519784184688 5104073 3 18259989262542750259 5281201 14 18340493257428464830 59755656 215 18408609145541673230 6025842 7 18343865494051286870 6327066 14 18122906701579502076 8272917 22 18343587322104613998 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 412.92 15.05 2.58 0.76 15.62 0.4 0.02 6.05 2.73 -3.16 0.18 0.07 -0.11 1.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 904.285 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 223.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.19 10 0.09 11 0.28 12 0.08 13 -0.15 14 -0.15 15 0.19 16 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.36 20 0.13 21 -0.15 22 -0.15 27 0.15 28 0.15 29 0.15 3 -0.52 30 0.4 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.52 5 -0.49 6 -0.46 7 0.91 8 0.06 9 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 acceptor 1 6 donor 6 10 12 13 14 15 16 rings 6 17 18 19 20 21 22 rings 6 2 8 9 10 11 12 rings 22 0 0 0 1 1 0 0 1 1