62344 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 7 7 7 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 2 2 2 3 3 3 4 4 4 5 5 5 6 7 8 9 9 10 10 11 12 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 6 7 9 17 18 10 19 20 6 8 13 7 8 14 11 12 21 11 15 12 16 22 23 15 24 16 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 39 0.001 -4.8015 4.804 -1.2168 1.2126 -1.1671 1.1672 -0.0031 -3.6025 3.6026 -2.3721 2.3742 -2.4531 2.447 -3.6434 3.6395 -6.0835 -4.7673 5.9975 4.8647 -0.0047 -2.3112 2.3357 -2.4938 2.4849 -4.5698 4.5741 -6.2047 -6.9167 -6.2034 -4.2685 -4.2655 -5.7759 6.7227 5.7686 6.4868 4.3271 4.4443 5.8999 0.8454 0.9526 0.9388 -1.2285 -1.2319 0.1748 0.1715 -1.9229 0.2105 0.2005 0.872 0.8653 -1.8972 -1.9041 -1.1769 -1.1871 0.2768 2.4001 0.3788 2.2616 -3.0115 1.9572 1.952 -2.9836 -2.9904 -1.7416 -1.739 -0.3137 0.9881 -0.3722 2.8257 2.7432 2.8279 1.1638 -0.1389 -0.3208 2.3012 3.0093 2.5532 0.0306 0.0463 0.0231 -0.0423 -0.0481 0.0088 0.0033 -0.0706 0.0161 -0.0014 0.0371 0.0258 -0.0637 -0.0755 -0.0345 -0.0521 0.0249 0.1131 0.6255 -0.5663 -0.1104 0.0763 0.0786 -0.1032 -0.1178 -0.0525 -0.0864 -0.8901 0.0481 0.8995 -0.7649 1.0248 0.1343 0.8683 1.564 -0.0603 -1.5205 0.1143 -0.7763 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000F38800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 91.0949 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114187466468827577 10014705 185 18409166614979609589 10411042 1 17474107596645596871 11089746 13 17560792252018553704 12107183 9 17762336912102696249 12236239 1 18040713701433010408 12390115 104 18270418151485352841 12596602 18 17167864205147774785 12788726 201 17488748865553249433 13785724 45 17689431590664605434 14528608 73 18342176691250540092 14790565 3 18410298020671054996 15048467 5 18411981364340781113 15188451 53 15575291998992088339 15196674 1 18411138034643270271 15375358 24 18410295808731106106 15536298 74 18342178847698961206 1601671 61 18411136944143544252 200 152 17847057783780054119 20281389 69 18333729121860781792 20645477 56 18408884044886614601 20645477 70 18201722786611655694 21150785 3 15769768083035892093 21267235 1 18339651039869293470 21304253 335 18334020479504311772 21421861 104 17823686483131941562 21452121 103 18410571743706290298 23402539 116 18271800254696680742 23402655 69 18272649038966019919 23559900 14 18271243825158261894 245318 6 17027422618881310196 25147074 1 18339342128668077630 2838139 119 18343575252792961332 2916195 48 18058722632697317704 293599 30 18413671309406915634 296302 2 18413110558740727863 300161 21 18341607114014783761 3004659 81 18410577245854808446 335352 9 18410575081280845534 34797466 226 17489595592300962829 34934 24 18412259536508889526 350125 39 18339645658981627233 3545911 37 18412546509016975544 4073 2 18041003981446600002 4214541 1 18411138047517330321 4340502 62 17095243613711091507 474 4 17967819383236005612 495365 180 17274808178053758282 5104073 3 18335141964279739387 59755656 215 18341056220857625462 633830 44 18409445860515450734 77779 3 18410576184211902815 9709674 26 18411706499393085822 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 396.65 12.84 2.23 0.64 0.14 0.17 0 6.78 -0.66 0.11 0.16 -0.2 0.03 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 869.383 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 216.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.62 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.37 18 0.37 19 0.37 2 -0.84 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.84 6 0.31 7 0.31 8 -0.15 9 0.1 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 6 1 1 acceptor 1 2 cation 1 3 cation 6 1 4 5 6 7 8 rings 6 4 6 9 11 13 15 rings 6 5 7 10 12 14 16 rings 20 0 0 0 0 0 0 0 1 1