5738814 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 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 37 38 39 40 41 42 3.8852 -7.755 -4.9775 3.473 0.6047 -5.6091 -5.737 -7.0597 -7.181 -3.5813 -2.8479 -2.8651 -0.7679 -1.4555 -1.4726 0.684 1.4802 2.898 5.2654 4.8448 6.6226 5.8191 7.5664 7.1721 0.9938 -5.0908 -5.5703 -5.719 -5.3054 -7.5665 -7.126 -7.2482 -7.7777 -3.3487 -3.3942 -0.9204 -0.951 1.0761 6.9378 5.5221 8.6222 7.9203 1.619 0.0788 -0.2267 -0.9087 2.7138 1.0815 -1.1517 0.8875 -1.2263 -0.3003 -0.7403 0.0633 -0.4486 -0.8136 -0.0102 -0.525 0.4712 0.2529 0.5858 -0.7363 0.9208 -1.7571 -0.1083 -1.4306 1.7089 1.666 1.6493 -0.7881 -2.1592 1.8563 0.4246 -1.7021 -1.8232 -1.0212 0.3967 -1.1556 0.2751 -1.4595 1.9509 -2.7933 0.1295 -2.2177 -0.1563 0.1901 -0.1113 0.1493 1.0996 -0.3318 0.737 -0.7586 0.2537 -0.1478 0.9725 -1.306 -0.2211 0.9361 -1.3422 -0.259 0.1397 0.0624 -0.1397 0.0345 -0.2715 0.0784 -0.2245 -0.0519 0.6685 -1.0998 0.6061 1.7719 0.7119 -0.8099 -1.7507 -0.7322 0.9507 1.8956 -2.196 1.8189 -2.2526 -0.654 -0.4065 0.2127 -0.3244 -0.0179 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0057913E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.5315 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 18335981961774302461 10299344 5 18186522102718552695 11315181 36 18334297570379429897 11524674 6 18130787880362439471 11578080 2 12975043765004710870 11719270 70 18202282485707616894 12166972 35 18335423494985866869 12236239 1 17418373618647113062 12516196 113 18273213106148982472 13533116 47 14476693966220015038 13685833 64 18410857659636954426 13885169 127 18260829272230618373 13914758 101 17489593324837493705 14251752 14 18343580720233425600 14251764 18 18273498970038963521 14251764 46 17967813852061777374 14617045 38 17312820468142510266 14933364 13 18260547826996938477 15021287 119 17774717654230454973 15183329 4 18334012765858949609 15439362 3 18053939834521687040 15461852 350 18411129261301451983 15849732 13 17917711313826648212 18006028 8 18131069325052105056 19301679 30 17916311541726578014 19841028 212 18188486862302019874 21236236 1 18272091539368867049 21267235 1 18342179943347755126 21792934 111 18200864116002821400 21792961 116 18337382739318258356 22224240 67 8574710195735517640 22956985 138 16842220567198280790 23035841 295 16081085982740770187 23516275 137 18263943050179961987 23536379 177 18408603660525531683 23559900 14 18188207723385811433 23622692 88 17203889677861726525 249057 3 18060414746959430455 28498 318 18411981334333941566 3004659 81 18259702302987753912 335352 9 18343018912714665327 34797466 226 17167585999268625070 4073 2 17677056862097378074 4098825 35 18187363211949970964 4325135 7 9943805586505167809 437815 12 18187366545240198917 5486654 2 12324243862303734704 59682541 35 11386378036487656717 59755656 215 17749107772797038562 59755656 520 18259980501057950463 9663363 56 18201433667462972176 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 -4.35 1.44 -1.13 -0.39 0.68 0.12 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1077.774 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 273.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 8 6 7 11 10 2 9 5 3 12 4 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 1 0 0 1 1