10317265 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 40 41 42 43 44 45 46 47 48 49 8 8 8 8 8 8 8 6 6 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 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 15 16 16 17 17 18 19 20 20 20 21 22 22 23 24 25 25 25 26 26 26 27 27 27 8 12 9 21 10 19 15 23 19 21 23 9 13 14 10 28 11 29 12 15 16 30 31 32 33 34 35 17 18 36 18 22 37 20 25 26 38 27 24 39 24 40 41 42 43 44 45 46 47 48 49 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 9 2 8 10 28 1 1 10 3 9 11 29 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 40 41 42 43 44 45 46 47 48 49 -1.5655 -3.2866 -0.8389 1.858 0.9117 -2.6833 3.5168 -2.5675 -2.3195 -0.9233 0.1026 -0.2748 -3.9021 -2.6268 1.4679 0.6882 2.4372 2.0389 0.3687 0.9339 -3.1504 3.8322 3.185 4.182 -0.0391 2.3038 -3.649 -2.3915 -0.6903 -3.897 -4.7532 -4.0642 -1.6418 -2.9401 -3.3267 0.3911 2.7673 1.0619 4.5828 5.2214 0.3529 -0.2091 -1.0146 2.7084 3.0196 2.2491 -4.7111 -3.0751 -3.5265 2.5867 -0.6253 -1.0355 -0.6791 -2.4213 -1.605 -2.1708 1.5581 0.4117 -0.1942 0.8932 2.1934 2.2529 1.1122 0.6376 3.2035 1.6326 2.9253 -1.6497 -1.2392 -1.6621 1.2958 -1.028 0.0484 -1.6298 -1.8727 -2.939 0.8484 -0.7931 2.6372 1.5733 3.1212 0.8207 1.9438 0.2847 4.2151 3.7262 -0.1514 2.0728 -0.2079 -1.3408 -2.7125 -1.1508 -1.5808 -1.5551 -2.9666 -2.8475 -3.1923 -3.7447 0.2704 -0.4949 0.6864 -0.8693 0.1077 -2.5012 -1.3884 0.3976 -0.6078 -0.46 -0.3216 0.0343 0.0688 1.8673 -0.5274 0.149 -0.4067 -0.0688 0.8875 2.236 -1.3727 -0.6379 -1.0938 -0.9599 3.3421 2.4643 -0.8009 -1.6158 -1.3483 -0.9578 0.1803 0.7184 2.2393 2.5102 2.0176 0.4149 0.0309 2.2417 -0.5441 -1.1326 4.323 3.3514 3.223 3.4392 1.701 2.4341 -0.5604 0.0941 -1.5306 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009D6DD100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.3444 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.727 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16662362535791601887 10863032 1 17917998252281502780 108634 29 17320417221364369242 10906281 52 17832433368118272212 11244481 83 14762928900012421726 11578080 2 16845281795836010129 12035759 4 18336816555043622231 121448 382 17749384931320780939 12156800 1 15111081741155695200 12553582 1 18194677068955946725 12788726 201 18341882014335684543 13140716 1 18341333310113693664 133893 2 17096623462254577067 13583140 156 17968101881085293977 14251757 17 17903069272299253283 14787075 74 17898042124816610913 14790565 3 17910689661053547257 15209289 33 18335151911323775720 16945 1 18194970642829364124 17349148 13 18263358252106628308 17492 89 18272374212641408270 19765921 60 17823144440530456312 19930381 70 17837773687583054175 20600515 1 17982980428812350857 20691752 17 17822005411114564988 21421861 104 18336255834668682275 22112679 90 18193257629409110059 22393880 68 18189316009489160471 23419403 2 17611203927870003307 23557571 272 17845068762586599443 23558518 356 18117284867738628713 23559900 14 18201720605480250292 238 59 18051416463634698676 2748010 2 17113270390627868156 3380486 77 17316729347959545576 34934 24 18337956662475738565 35225 105 16517938599934070408 4340502 62 17169574934067290697 633830 44 17968109589955036892 70251023 43 18270119157754072031 7832392 63 18341615854331331605 81228 2 16955370530621449330 9709674 26 18339935912723850148 9981440 41 17693370457810893872 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 514.56 6.46 3.65 2.18 0.14 0.85 -1.49 -0.61 3.1 0.5 -0.53 0.2 -2.1 -1.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1113.896 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 9 2 8 6 4 7 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.36 10 0.42 11 -0.14 12 0.08 15 0.08 16 -0.15 17 0.03 18 -0.15 19 0.66 2 -0.43 20 0.06 21 0.66 22 -0.18 23 0.71 24 -0.14 27 0.06 3 -0.43 36 0.15 37 0.15 39 0.15 4 -0.23 40 0.15 5 -0.57 6 -0.57 7 -0.57 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 20 25 26 hydrophobe 3 8 13 14 hydrophobe 6 1 8 9 10 11 12 rings 6 11 12 15 16 17 18 rings 6 4 15 17 22 23 24 rings 27 2 2 0 0 0 0 0 1 1