66702981 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 16 9 9 9 8 7 7 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 2 3 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 19 19 20 22 11 22 21 21 21 9 10 15 22 23 9 13 14 24 25 16 19 15 16 17 18 21 17 26 18 27 20 28 29 30 20 31 32 23 1 1 1 1 1 1 1 1 2 3 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 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 -4.6715 6.8492 6.7918 7.0032 -0.0019 -5.5508 -8.4281 2.0835 0.5899 -1.3638 -3.5035 4.8601 2.7614 2.7941 -4.1657 -2.1022 4.1497 4.1823 -2 -3.3956 6.3441 -5.9229 -7.3033 0.3129 0.282 2.2175 2.2798 -1.6641 4.6584 4.7274 -1.4146 -3.8824 1.5946 -0.5001 -0.7516 1.2313 -0.6982 -0.8065 1.0752 0.4476 0.5865 -0.7545 0.3363 0.1878 -0.0917 0.8567 -0.8829 0.4219 -0.2216 0.7269 -1.9787 -2.0566 0.0459 0.4412 0.7905 1.0129 1.2713 -0.4147 1.2763 1.4022 -0.6447 1.0475 -2.8871 -3.0182 0.2114 1.1246 -1.0343 -0.1817 -0.0542 -0.1257 0.1018 0.0887 0.1266 -0.0745 0.0517 0.0187 1.182 -1.0397 -0.1212 0.0778 1.1471 -1.0748 -0.2475 -0.2727 -0.0198 0.0412 0.0745 1.1 -0.6743 2.0658 -1.9003 0.2199 2.0088 -1.9587 -0.3652 -0.4087 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F9CE8500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.9218 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.519 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113340791788020801 10299344 5 17967250896874541603 10354089 29 17312821580786647416 10411042 1 17908140229619557295 106641 1 13695876934806220441 10670039 82 18130790002234156089 10730089 173 18411419501689318889 11315181 36 17489592294330114337 11524674 6 17203607103452880367 11719270 70 17489871514607744286 11796584 16 18272934951467393310 12236239 1 18186801400600239072 13533116 47 17703508779357017678 13914758 101 15123519077402602555 14150022 121 14346068695338714295 14251752 14 18410855447517605632 14251764 18 18113616794232675499 14251764 46 18272368668428763984 14933364 13 18411982472574296784 15183329 4 18343587321677131578 15419008 47 17132110230275170081 15461852 350 17632573898802641813 15716309 27 12684812221006798681 1577012 14 18259978280311568491 19489759 90 17917993880278809825 20281389 69 18259702298176185636 20554085 129 17632284653713933187 20681677 155 18333730256148743314 21033648 29 17559939052501696546 21267235 1 18337394941452455171 21641784 216 15430320175399846790 220451 1 17385719214176646482 22224240 67 14779268622512646449 23035841 295 18335136492681086786 23402539 116 18202558506170040557 23536379 177 18408886248299588226 23559900 14 18059849622966651904 29717793 49 18410298025698693518 3004659 81 18408325493264450212 3009799 131 16845574214441943249 335352 9 18413105083211346149 3545911 37 18343582932452637507 3633792 109 13973695996684030365 4073 2 18114466772872409586 5385378 56 18271252604129476243 542803 24 17894346696078815434 559249 180 18411135866149139471 5969126 39 13470692512578857515 59755656 215 18201160970766840870 59755656 520 18408598176317057751 7226269 152 18202284697583612745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439.53 21.78 1.47 0.91 1.08 0.48 -0.05 -5.21 -0.26 -1.8 0.15 1.25 -0.02 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 951.977 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 245 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 23 22 49 37 18 7 26 8 38 47 2 39 21 12 4 44 30 20 34 31 28 14 3 13 6 33 11 29 40 16 32 48 10 36 42 41 25 15 46 43 35 27 24 45 50 17 9 5 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.08 10 0.08 11 0.04 12 -0.14 13 -0.15 14 -0.15 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 1.16 22 0.4 23 0.54 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 4 -0.34 5 -0.36 6 -0.57 7 -0.56 8 -0.14 9 0.42 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 6 11 15 22 rings 6 10 11 15 16 19 20 rings 6 8 12 13 14 17 18 rings 23 0 0 0 0 0 0 0 1 1