45871427 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 17 16 9 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 2 2 3 4 4 5 6 6 7 8 9 9 10 10 11 11 12 12 12 13 14 15 16 16 17 17 18 19 19 20 14 7 8 18 6 8 21 7 10 11 9 13 21 14 22 15 23 13 16 17 24 15 25 18 26 19 27 20 20 28 29 1 1 1 1 1 2 3 2 1 1 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 9 8 21 13 12 24 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 4.9612 0.9589 -1.9246 0.5491 -1.3859 1.7974 2.1979 0.0221 -1.2417 2.668 3.4352 -2.5976 -2.4514 3.9014 4.2779 -2.1838 -3.15 -2.3223 -3.2888 -2.8748 -1.3481 2.3696 3.7357 -3.3797 5.2378 -1.7631 -3.4763 -3.7187 -2.9823 -2.1511 1.7415 -2.9029 0.5599 4.6281 0.1512 0.6944 1.3917 2.0126 -0.7414 0.3766 -0.1136 1.3488 -1.062 -0.5092 -0.8285 -0.7862 -2.2161 -2.1737 -2.8887 3.4684 -1.1715 0.8045 1.9031 -0.759 -0.3246 -0.2424 -2.6976 -3.969 1.347 -1.3607 -2.0268 0.895 0.2078 0.4484 -0.7762 0.0269 0.1473 1.1109 -1.3591 0.2101 0.2459 0.5362 -0.6828 -0.9139 1.3002 -0.9479 1.2661 0.1423 0.1832 2.0635 -2.3105 0.3697 -1.1295 -1.7804 2.1834 2.1148 0.1156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.05.05 02BBF14300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.899 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.443 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18337115562103501218 11578080 2 18115848841133993556 12403259 327 15410076074061092887 12500047 106 18053090727876059920 12523318 42 18269256986113538458 12553582 1 18339647865977937687 12633257 1 17203613721754720986 12714826 92 18201727227786784864 12788726 201 18336279958761700432 13004483 165 18411693301179624561 13140716 1 18410857685185251377 13583140 156 17773854447402764314 13911987 19 17101743020775949796 14787075 74 17975987784279600124 14844126 61 18339909429639349330 15042514 8 18337397050191558033 15375462 189 18193006030267010823 16752209 62 18266728104795331569 20291156 8 18335989777870293879 20554085 129 17263529159832282953 21452121 199 18265607869713086072 21634736 98 18261683674343398724 21731516 1 18267585899889902407 2255824 54 17476084995625198957 23419403 2 14147528879366811825 23559900 14 18411411787991540992 23598288 3 18334863779406115229 23728640 28 18266454313467387739 5364581 5 18198314378819019456 7970288 3 18263364844486757066 90316 7 18341901813570462097 90525 40 18119533137178704961 9953998 17 18194380231799402706 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 420.65 7.84 4.15 1.45 8.07 2.9 -0.36 -6.29 1.47 -4.01 0.17 0.16 -0.74 -1.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 904.661 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 235 Conformer RMSD 7 2010.05.05 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 14 7 19 15 11 17 13 20 16 22 12 3 5 21 4 2 10 9 8 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.15 11 -0.15 12 0.03 13 -0.18 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.19 19 -0.15 2 -0.08 20 -0.15 21 0.49 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 4 -0.57 5 -0.56 6 0.23 7 0.04 8 0.33 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 4 acceptor 1 5 acceptor 5 2 4 6 7 8 rings 6 12 16 17 18 19 20 rings 6 6 7 10 11 14 15 rings 21 0 0 0 1 1 0 0 1 1