70698663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 13 14 14 15 9 5 8 12 7 9 18 12 13 6 10 7 11 16 17 9 13 14 19 15 20 21 22 15 23 24 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 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 -2.744 -0.5402 -0.7209 -2.3281 0.8325 1.2655 0.3478 -1.664 -1.7638 1.7695 2.6294 -1.019 -2.7321 3.119 3.5484 -0.0829 0.885 -0.7942 1.4768 2.9906 -0.3719 -3.783 3.8327 4.5983 1.836 -0.8628 2.1884 -2.2101 -0.4997 0.7949 1.8193 -0.0476 1.3652 -1.4589 1.1112 -2.1483 -0.9228 -1.1253 0.1605 1.4391 2.7423 3.1683 -2.4679 2.1037 -3.0058 -0.6749 -1.87 0.4213 -0.9027 0.108 0.0539 0.2881 0.0212 0.3545 0.9506 -0.0093 -0.3222 -0.3998 0.2229 0.2689 0.1066 -0.5228 -0.2178 1.8847 1.1957 -0.2028 -0.6766 0.4828 0.3962 0.0493 -0.8631 -0.3115 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436C6A700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 43.2952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.497 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411415137612149524 10967382 1 18194966231813347170 11206711 2 18410294739273388430 12138202 97 18261948557434131620 12524768 44 17906163302393630883 12716758 59 18337389344571790450 12730499 353 17684082484155009717 13140716 1 18340206280477335522 13380535 76 18268423534355491622 15219456 202 18342736334279642304 15775835 57 17823420387984418932 161256 15 18196650924134816648 16945 1 18336825406775838986 17357779 13 18193540371918203135 17844478 74 18261968439006640827 20201158 50 18341613749897771478 20510252 161 18412547604244205337 20588541 1 18267589185292042003 20645476 183 17823142232848687934 21501502 16 18410858763227063754 22721475 48 18340211911105542138 22802520 49 18343585109890215380 2334 1 18411980282061601186 23559900 14 18270115700832659402 25 1 18049998896725466029 2748010 2 18341891926386863692 3312278 4 18412268315896380522 353137 74 18196089932797395056 6333449 129 18410575058914419708 7364860 26 17693381448293918337 81228 2 18261391204245200593 8809292 202 18410862018918035538 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 287.88 4.82 2.49 0.76 1.84 0.08 0 -0.61 -0.72 -1.22 0.1 -0.04 0.16 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 641.897 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 152.4 Conformer RMSD 7 2012.11.26 0.4 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.57 10 -0.15 11 -0.15 12 0.04 13 0.08 14 -0.15 15 -0.15 18 0.37 19 0.15 2 0.33 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 -0.73 4 -0.57 5 -0.02 6 -0.14 7 0.44 8 -0.24 9 0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 3 donor 3 2 4 12 cation 5 2 4 8 12 13 rings 6 5 6 10 11 14 15 rings 7 2 3 5 6 7 8 9 rings 15 0 0 0 0 0 0 0 1 2