2272 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 3 4 5 7 6 8 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24 2 1 1 2 1 2 1 1 1 1 1 2 1 2 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 -0.316 0.3151 -1.692 1.6982 -2.3786 2.3776 -2.3782 2.3773 -3.7514 3.7503 -3.7511 3.75 -4.4376 4.4364 -1.8528 1.8508 -1.8524 1.8503 -4.2859 4.2849 -4.2855 4.2845 -5.5065 5.5053 -0.0002 -0.0002 0 -0.0001 -1.208 -1.208 1.2079 1.2079 -1.2079 -1.2079 1.2081 1.2081 0.0001 0.0001 -2.1546 -2.1536 2.1543 2.1534 -2.1484 -2.1484 2.1487 2.1487 0.0002 0.0002 0.5411 -0.5421 0.2933 -0.2925 0.1696 -0.1699 0.1698 -0.1701 -0.0776 0.0778 -0.0773 0.0775 -0.2011 0.2015 0.265 -0.2656 0.2653 -0.266 -0.1738 0.1741 -0.1733 0.1737 -0.3935 0.3943 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000008E000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.8555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18259981561793157229 10608611 8 18410854360616930273 11615757 297 17275108361570250696 12107183 9 17761773957722451832 13167823 11 18410853261105321987 13675066 3 17749115473905118649 14004511 7 18259989249467852417 14144814 61 18410577270827832426 14325111 11 18410857663446384644 15442244 35 18194684757126689544 17802600 8 18410852161593700704 17834072 33 18409451414392947812 18186145 218 17822007601310210315 19050596 39 18412546517617466209 200 152 18131347518647141815 20279233 1 18410581686033340962 20300324 65 18272085020272435077 20645477 56 18335423414066985165 20645477 70 18341614772189983822 21267235 1 18410865360028077891 22485316 2 18410854360616709411 23402539 116 18342167852724913613 23402655 69 18411702075766083852 23559900 14 18270960137993585090 26918003 58 18411134740545512898 351380 180 18411415111631245221 3545911 37 18410858762968704868 42 15 18334576832519574734 4214541 1 18410573959592825829 474 4 17532096175296857380 5104073 3 18410856559660896049 5374978 207 18342455949897512537 573450 72 18335129869699078787 69090 78 18410008840696900199 74978 22 15647348488268703108 77779 3 18410857663446384645 93112 12 18409731759270961495 9709674 26 18411144644608845647 9971528 1 17894349973750863876 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 278.15 9.79 1.47 0.67 0.01 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 598.024 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 153.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.18 4 0.18 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 2 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings 14 0 0 0 0 0 0 0 1 1