6400963 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 16 7 7 7 7 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 2 2 2 3 3 4 4 5 6 6 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 20 20 21 21 22 23 23 23 19 23 6 8 9 8 19 5 10 19 7 12 10 11 10 13 24 25 14 26 15 27 17 18 15 16 28 29 30 31 20 32 21 33 22 34 22 35 36 37 38 39 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 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 33 34 35 36 37 38 39 -3.1274 0.0892 -1.5437 0.6698 -0.5223 1.4349 1.9005 -0.3096 -0.7744 0.789 3.2594 2.268 -1.407 4.1018 3.6119 5.5426 -0.7617 -2.6276 -1.5543 -1.3479 -3.214 -2.5741 -3.903 -1.54 -0.1944 3.6425 1.9114 4.2751 5.9071 6.1661 5.6819 0.1824 -3.1393 -0.852 -4.1694 -3.0313 -3.2609 -4.1035 -4.8537 3.653 -0.1121 1.6106 2.8998 3.4607 -0.301 0.8222 1.0876 -1.0443 1.6875 0.877 -1.3723 -2.0207 -0.1886 -1.2945 -0.1372 -3.2169 -1.7124 2.8098 -4.1218 -2.6173 -3.822 3.053 -0.4714 -1.5604 1.7382 -2.2307 -2.1166 0.8952 -0.6735 -0.5895 -3.4784 -0.7806 -5.0618 -2.3845 -4.5271 3.2556 1.9801 3.573 -0.3291 0.8004 0.3248 -0.8939 -0.8835 0.5597 -0.1342 0.2837 1.4936 -0.3005 -0.5029 0.9015 0.5393 -0.1667 0.525 -0.5544 0.2563 -0.0458 -0.2894 -0.6288 -0.9307 -1.2222 1.1977 2.0314 2.2671 -1.0437 1.4581 0.7849 -0.5868 0.1691 -1.5414 0.7207 0.1763 -0.8524 -1.3917 -1.9101 2.0593 1.1334 1.3427 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0061ABC300000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.5976 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.746 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 18335428975717278506 10930396 42 16830637641449431304 11014199 57 18051136092148662963 11488393 25 17329724119569085587 11578080 2 17845927549850602608 116883 192 18339922731036747310 12553582 1 18263644137867429314 12597179 24 17986395486290314446 12715332 25 18049155575696562960 12788726 201 18408595981050575954 13004483 165 18338501054260693146 13009979 54 17698748095803619554 13140716 1 17758405449284808336 13583140 156 14835860460319652298 138480 1 16465579362134594159 14790565 3 18194686968777241473 14863182 85 17832158125592308189 15131766 46 15143256492648574238 16087824 20 18408322164897326661 16708801 149 13705914264624600991 17138139 8 17696426838559363869 17539 30 18411975897031821982 19591789 44 18049722910442347553 19930381 70 16609979336718255030 20028762 73 18271243821037088829 20602899 9 17913213057518395578 21197605 99 18263941943053331993 21344244 181 17914061888784449199 21634736 98 17835242624991121662 221357 26 18046327889752432823 221490 88 17398392413127519418 22620623 9 18342190955285329614 23114952 82 17325193521655933975 23419403 2 17345171467327596600 23559900 14 17259328398596677579 238 59 16742801526584871284 23929065 36 18266435751188947048 25147074 1 17967809406865766858 255183 313 18341342088831688113 266924 87 17975980078870959196 352729 6 18047471119319018816 38695281 34 17906447732271034797 4280585 95 18194675106836763974 458136 41 17765717919038128241 46194498 28 17321245140998992223 59554788 248 17539394445344574944 6287921 2 16456570608445246439 6438718 38 18272086072027843335 6669772 16 17910957933347704782 7471813 234 18192427696241811052 81228 2 18262226828365441184 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 457.25 7.06 5.85 1.1 7.47 1.95 -0.11 -1.93 0.61 -8.33 1.81 -0.38 0.19 -1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1001.32 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 8 15 19 12 10 20 17 21 11 5 3 9 18 16 13 4 6 14 7 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.33 10 0.26 11 -0.15 12 -0.15 13 -0.14 14 -0.14 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 0.72 2 0.05 20 -0.15 21 -0.15 22 -0.15 23 0.23 26 0.15 27 0.15 28 0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.26 5 -0.31 6 -0.15 8 0.11 9 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 cation 1 23 hydrophobe 3 3 5 19 cation 5 2 6 7 8 10 rings 6 13 17 18 20 21 22 rings 6 3 4 5 8 10 19 rings 6 6 7 11 12 14 15 rings 23 0 0 0 0 0 0 0 1 1