56444431 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 50 51 16 16 9 9 8 8 8 8 7 7 7 6 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 2 2 3 4 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 21 21 21 24 24 25 25 26 27 28 28 29 29 30 30 31 32 5 6 9 21 23 26 32 32 22 27 32 12 15 22 23 45 23 24 13 16 33 14 34 35 15 17 18 36 37 38 19 39 20 40 20 22 41 42 43 44 25 26 27 28 46 29 30 47 31 48 31 49 50 51 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 12 9 13 16 33 3 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 50 51 -6.9655 2.0662 4.5072 5.3829 -8.3263 -6.6752 0.2058 4.6778 -6.0026 0.256 2.638 -6.1921 -4.824 -3.8926 -4.589 -7.3008 -2.5097 -3.9306 -1.8296 -2.5359 -6.2524 -0.3776 1.6428 3.8285 5.0933 3.7208 5.4831 5.9378 6.7173 7.1722 7.5618 5.3126 -6.444 -4.8098 -4.5589 -7.3856 -8.2719 -7.1075 -1.983 -4.4373 -2.0384 -6.7945 -6.3817 -5.2019 -0.3036 4.5009 5.6522 7.0496 7.8286 8.5198 6.2979 -0.7326 -2.728 2.5976 3.4703 -0.2359 -2.148 0.6755 1.3194 0.133 -1.1615 -0.7691 1.63 2.2032 1.0616 -0.1063 1.9613 1.0639 -1.3127 -0.1367 -1.3178 -0.1635 -0.1682 -1.417 -1.3438 -0.846 -2.4169 0.4675 -1.6947 0.9323 -1.23 0.0836 2.3294 2.0421 2.4688 3.0812 3.0449 1.5933 1.5131 1.9845 -2.2532 -2.2773 -0.6589 0.9129 -0.4465 -1.7811 -3.0193 -2.7208 1.9546 -1.8898 0.4471 2.0554 -0.7322 -1.3321 -2.479 -0.69 -0.6683 -0.6094 1.2864 -0.6459 0.3707 -0.1728 0.2549 0.4502 0.8882 0.6374 0.3372 1.4355 0.7203 0.1579 0.5058 0.2313 -2.256 0.5869 -0.3089 -0.1454 0.3126 -1.0049 0.0512 1.0282 0.5056 1.4824 1.2211 -1.4189 -0.5325 1.9508 0.2909 1.5686 1.094 2.4165 0.9522 -0.0064 0.1192 -3.0667 -2.3625 -2.3209 -0.7511 -1.4501 1.2487 0.3526 2.0421 1.5814 -1.8124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035D460F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.8308 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 18335692875698337582 10319926 262 12179847234227929357 10462674 296 17124777811133158727 10595046 47 18131070377445719091 10835480 77 18130786694871298395 11315181 36 18410289212647575411 11505856 67 16525293315639809382 11719270 70 18131067109197626974 11724838 91 18412541012245067106 12047536 79 14418129664772420534 12107698 1 17967248672925747704 12516196 113 17418371372421500171 13914758 101 16878215385860182319 14117953 113 18412551981760138748 14190465 44 18269263737860149810 14251764 18 18411698781320348778 14400156 96 17604149354804594868 14461889 52 18202279195477948394 15119646 104 18409732858872675852 15131766 46 17388826563545098692 15183329 4 18410581690339085189 15348495 7 17241057590697172512 15419008 47 16298379154687596116 1577012 14 18409456894249471613 16989713 51 16916487277685842599 20157964 124 18334858312366564554 21033648 29 15864062213598710582 21150785 3 16917063373837589771 21859007 373 16733251366265267927 22149856 69 17631749196183680051 23522609 53 17773622484635469177 24771293 8 18411420596378647156 24771750 20 17701250571689666696 249057 25 18411144610554880936 3004659 81 18341055116929866786 328310 630 18409175411394794557 335507 130 18202283606635506463 34797466 226 15410892981240748162 397830 11 16879087393128409529 4073 2 18271530810631020835 4325135 7 18272647952376386182 504579 68 18409736187841407726 68570916 9 18411982468511386051 99344 41 18341330002820096827 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 613.28 25.8 2.82 1.5 8.43 0.78 0.75 5.35 -1.25 -2.02 1.09 -0.95 0.54 -3.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1311.026 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.5 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 2 55 30 21 34 22 57 76 59 49 99 18 82 73 19 27 92 65 97 80 78 60 101 15 33 100 104 72 51 95 29 14 5 79 9 89 31 10 64 13 46 8 41 32 36 53 17 58 61 20 68 1 35 24 90 93 98 40 66 84 102 75 12 91 45 77 25 87 67 44 86 3 52 88 94 23 28 26 39 6 63 16 50 69 85 48 54 96 81 62 4 11 71 103 38 70 83 56 43 7 47 42 37 74 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 1.33 10 -0.49 11 -0.57 12 0.36 13 0.14 14 -0.14 15 0.2 17 -0.15 18 -0.15 19 0.09 2 -0.08 20 -0.15 21 0.11 22 0.54 23 0.44 24 0.17 25 0.05 26 -0.11 27 0.08 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 0.96 39 0.15 4 -0.34 40 0.15 41 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 6 -0.65 7 -0.57 8 -0.36 9 -0.69 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 11 23 24 26 rings 5 9 12 13 14 15 rings 6 14 15 17 18 19 20 rings 6 25 27 28 29 30 31 rings 32 1 0 1 0 0 0 0 1 3