2947791 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 37 38 39 40 41 42 16 8 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 19 19 20 21 21 22 22 23 23 24 18 19 8 9 6 7 10 18 20 25 8 26 27 9 28 29 30 31 32 33 11 12 14 34 15 35 14 15 16 36 37 17 38 18 25 20 21 22 23 39 24 40 24 41 42 1 1 1 1 1 1 1 2 1 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 16 13 38 17 18 25 3 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 37 38 39 40 41 42 3.885 -7.7549 -4.9774 3.4732 0.604 -5.6085 -5.7373 -7.0591 -7.1814 -3.5812 -2.8481 -2.8646 -0.7677 -1.4555 -1.4722 0.6843 1.4802 2.898 5.2653 4.8448 6.6224 5.8192 7.5662 7.1719 0.9935 -5.0899 -5.5697 -5.7194 -5.3061 -7.5655 -7.1254 -7.2485 -7.7784 -3.3492 -3.3935 -0.9206 -0.9504 1.0766 6.9375 5.5223 8.622 7.9202 1.6191 0.0797 -0.2268 -0.9084 2.7137 1.0815 -1.1513 0.8879 -1.2255 -0.301 -0.7408 0.0626 -0.4491 -0.8141 -0.0108 -0.5253 0.4711 0.2532 0.5858 -0.736 0.921 -1.7567 -0.1082 -1.4303 1.7088 1.6655 1.6496 -0.7874 -2.159 1.8569 0.4247 -1.7017 -1.8219 -1.0216 0.3961 -1.1561 0.2745 -1.4597 1.9511 -2.7929 0.1296 -2.2175 -0.1566 0.1892 -0.1116 0.1509 1.1002 -0.3328 0.7369 -0.7597 0.2534 -0.1479 0.9726 -1.3058 -0.2205 0.9367 -1.3417 -0.258 0.1407 0.0638 -0.1403 0.0349 -0.273 0.0785 -0.2263 -0.053 0.6693 -1.1009 0.6049 1.7716 0.7122 -0.8115 -1.7516 -0.7323 0.9506 1.8957 -2.1959 1.8196 -2.2521 -0.6529 -0.4086 0.2135 -0.327 -0.0192 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CFACF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.5226 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18335981961779577213 10299344 5 18186521003206918415 11315181 36 18334297570379429897 11524674 6 18130787880362439471 11578080 2 12902985071444586172 11719270 70 18202001010730912718 12166972 35 18335423494985866869 12236239 1 17418373622942073878 12516196 113 18273213106148975984 13533116 47 14404917847158804244 13685833 64 18411139134613665074 13885169 127 18260829276520323909 13914758 101 17489874799824747369 14123256 10 13118001097846992358 14251752 14 18343580720222876096 14251764 18 18273498970038963521 14251764 46 17894911833093717470 14294032 229 16127274195008861633 14617045 38 17240481399127845690 14933364 13 18260547826996931981 15021287 119 17774999129207172125 15183329 4 18334012765858949609 15439362 3 18053939834526961792 15461852 350 18411129261296177231 15849732 13 17917711313826648212 18006028 8 18131069325052105048 19301679 30 17916311541726578014 19841028 212 18188486862302019874 21236236 1 18272091539363592297 21267235 1 18342179943347755126 21792934 111 18200864116002821400 21792961 116 18337382739318251860 22224240 67 8574710195724974640 22956985 138 16842502042174984950 23035841 295 16081087082389554507 23516275 137 18264788578848136675 23536379 177 18408603660525531683 23559900 14 18188207723385811441 23622692 88 17203889677861726525 249057 3 18060414746954136215 28498 318 18411981334402552302 3004659 81 18259702302982472664 335352 9 18343018912714671823 34797466 226 17095528405241253134 4073 2 17677056862092103322 4098825 35 18187363211949964460 4325135 7 9943805586505161321 437815 12 18187366545234924165 5486654 2 12324243862314277712 59682541 35 11386378036487656717 59755656 215 17748826297820340898 59755656 520 18259980501063225215 9663363 56 18201433667468240432 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 497.53 22.87 1.68 0.95 5.88 0.55 0.06 -4.34 1.45 -1.13 -0.39 0.68 0.12 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1077.755 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 11 5 10 8 7 2 9 3 12 4 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 -0.08 10 0.1 11 -0.15 12 -0.15 13 0.03 14 -0.15 15 -0.15 16 -0.18 17 0.11 18 0.33 19 0.04 2 -0.56 20 0.23 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.49 3 -0.84 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.56 6 0.37 7 0.37 8 0.28 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 1 4 18 19 20 rings 6 10 11 12 13 14 15 rings 6 19 20 21 22 23 24 rings 6 2 3 6 7 8 9 rings 25 0 0 0 1 0 1 0 1 1