66553420 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 8 8 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 3 3 3 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 13 14 16 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 14 21 15 22 8 10 16 6 11 6 9 10 7 8 12 13 11 17 23 18 14 24 15 25 15 26 27 28 19 29 20 30 20 31 32 33 34 35 36 37 38 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 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 -3.6261 -4.6889 -0.2001 1.5429 1.7362 0.8623 -0.5894 -1.0969 3.0839 1.1703 2.9091 -1.4276 -2.4949 -2.8065 -3.3381 -0.7572 4.333 4.0093 5.442 5.2823 -4.0074 -5.3384 1.7684 -1.0186 -2.9587 0.0311 -1.3722 -1.3578 4.4588 3.8942 6.4431 6.1624 -4.6645 -4.553 -3.1264 -6.4086 -5.1959 -4.959 -2.1826 0.3702 2.2603 -1.4654 0.8407 -0.3496 -0.1626 1.1583 0.3282 2.0418 -1.0659 -1.2779 1.2989 -1.0978 0.1847 3.6054 0.9135 -1.9029 0.0685 -1.3251 -2.8034 0.5626 2.9436 -2.281 2.2785 4.3652 3.8525 3.7031 1.9866 -2.9779 0.4909 -1.9602 -3.6458 -2.0988 -3.1818 0.6898 -0.3095 1.4626 -0.1543 0.0649 0.1893 -0.1318 0.0569 -0.0346 -0.0083 0.1047 0.0039 0.1607 -0.1095 -0.0946 0.1261 -0.07 0.0397 0.3064 0.0419 -0.1872 -0.0367 -0.15 1.0721 -1.1897 0.2307 -0.1813 0.2116 0.3637 -0.5662 1.2177 0.1291 -0.2749 -0.0102 -0.2094 0.8396 1.7076 1.6002 -1.0054 -1.8357 -1.684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F7864C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.856 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.818 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18125701411318901962 10411042 1 18339082712938532003 10616163 171 18341052909052977894 10622 236 16910580859925132911 10906281 52 18200327519799890317 10967382 1 18411981351450351076 11045515 52 18113618980071011900 12011746 2 18341044138661019045 12107183 9 17472133978242926778 12236239 1 17748827397537248266 12553582 1 18337943515765111115 12788726 201 18265326214363385425 13140716 1 18341057375592060721 13540713 4 18118955035408598129 13544653 18 18408610283354604506 138480 1 15096774161068175320 13862211 1 18341325613310629862 14787075 74 18188494700189046546 14790565 3 17764313838411068689 15099037 51 18410006620578343717 15196674 1 18410856598542512514 15352361 1 18411701006044764514 15927050 60 17405712957513600196 16087824 20 18267023848213400245 17492 89 18052253183515554855 17980427 23 17203337710556867577 19141452 34 18272653450314216231 19591789 44 18339924925955114798 200 152 17918268749416464629 20510252 161 18128255588828903648 21029758 11 18341889684535676769 21236236 1 18199467671484261097 21267235 1 18411991234407670918 21279426 13 18194397784639644469 21421861 104 17971754372243552490 221490 88 18264211494309031403 23402539 116 18343294872979962494 23557571 272 18201160936528363140 23559900 14 18411131463622843432 26918003 58 18335417963262674610 2871803 45 18336825295491759166 3004659 81 18187362121581769278 335352 9 18411418402283115085 34934 24 18410286995758745639 3545911 37 18409449180630256023 3886686 26 17183595734725275682 4214541 1 18411138004615032700 4921388 177 16298677186779316499 5104073 3 18413108368407608586 5283173 99 18189044305284155261 59755656 215 18337955571949801446 9709674 26 18198629826390993502 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 431.05 10.92 2.92 0.74 2.63 1 -0.02 -4.55 -1.21 -1.62 0.58 -0.55 -0.1 0.77 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 965.091 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 29 1 -0.36 10 -0.05 11 0.18 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.37 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.63 5 -0.01 6 0.35 7 0.09 8 0.1 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 5 4 5 6 9 11 rings 6 3 5 6 7 8 10 rings 6 7 8 12 13 14 15 rings 6 9 11 17 18 19 20 rings 22 0 0 0 0 0 0 0 1 1