18521013 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 43 44 8 8 8 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 1 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 19 13 14 20 44 20 5 6 21 22 7 23 24 8 25 26 9 27 28 10 29 30 11 31 32 33 34 35 12 36 13 37 38 39 15 16 18 40 19 41 18 19 20 42 43 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 11 9 36 12 37 13 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 35 36 37 38 39 40 41 42 43 44 -1.2995 -7.5184 -7.5227 6.4702 5.4774 7.8631 4.0766 8.8088 3.0886 10.1859 1.7358 0.6024 -0.7435 -2.6654 -3.2587 -3.4617 -5.4449 -4.6485 -4.8514 -6.894 6.0723 6.5502 5.8648 5.4067 8.2719 7.7858 3.6913 4.1488 8.9057 8.3943 3.0068 3.4858 10.127 10.6427 10.8458 1.6962 0.6415 -1.3471 -0.679 -2.643 -3.04 -5.0913 -5.434 -8.4949 0.0813 -0.6388 1.4901 0.2819 -0.5226 0.3776 -0.5963 1.1995 -1.3952 1.3255 -1.5283 -1.0721 -1.2131 0.1823 1.3614 -0.8936 0.3889 1.4647 -0.7902 0.4971 1.2932 -0.1782 -1.5395 -0.0714 -0.6302 0.838 0.421 -1.0514 0.7295 2.2019 -0.9257 -2.4042 1.823 0.3412 1.9155 -2.0355 -0.5723 -1.8247 -1.7171 2.2025 -1.8182 2.392 -1.6493 -0.5557 0.213 0.3933 -0.4034 0.3979 -0.4469 -0.2287 0.17 0.648 -0.6874 0.016 -0.0497 -0.6026 0.0293 0.1538 -0.2969 0.5464 0.0375 -0.3551 0.4882 -0.0226 0.5489 1.3907 -0.5855 -1.4443 -0.3704 -1.221 0.3154 1.1661 1.6335 0.8057 -1.6754 -0.8526 -0.9573 -0.128 0.6598 0.9111 -1.5674 -0.6541 1.0006 -0.6036 0.9293 -0.7091 0.8093 0.3484 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 011A9BB500000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 36.0829 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.504 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18335137601204772194 10299344 5 12391516377853817558 10429389 143 18041271081173013341 106641 1 17967816067595047634 10968037 39 18412263914061466743 11315181 36 18131072619893050675 11638347 137 16660359260967761810 12498461 61 12396305880485655993 13668630 136 9799693697486317678 13673619 4 9151173151969450926 14123256 10 17489588957182762104 14251764 18 17603587430609579502 14251764 46 18410573985156725906 14344974 52 16773225306379876914 14428016 248 17560808727407535121 14428016 86 18272653438056957742 14729087 3 18334857203547233134 155225 1 18342457041347024976 15690457 1 12251902612083870520 1754911 235 17418091018600240340 1818759 1 10809340023826809112 20281389 69 18408602557547059598 20735858 18 15357695289006441858 21150785 3 15985104115800667278 21365058 27 16200433567937444559 22224240 67 17167861972244711746 23035841 295 11743834751208180015 23559900 14 18409164416499796593 246663 6 9367347042157682812 4325135 7 18272650151726507663 5470011 282 12679459812263639752 559249 180 12180139687209919505 5758199 1 17749389270050231074 59682541 35 18334860545089902922 636775 72 18337954485560900165 636775 8 14692279686872152461 9953998 17 17676205792641627754 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 393.98 30.8 1.58 0.75 49.15 0.09 0 16.37 2.21 0.09 -0.13 0.17 -0.03 1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 781.561 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 234.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 4 28 13 9 17 25 46 30 21 16 43 45 40 36 24 15 22 32 44 29 14 34 20 41 6 19 1 27 39 7 35 8 10 37 31 38 18 23 11 3 12 33 42 26 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.36 11 -0.29 12 -0.29 13 0.42 14 0.08 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.65 20 0.63 3 -0.57 36 0.15 37 0.15 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 20 anion 6 14 15 16 17 18 19 rings 20 0 0 0 1 1 0 0 1 1