59242106 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 8 8 7 7 7 7 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 9 10 10 11 11 11 12 12 14 14 15 15 15 16 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 26 26 26 12 13 25 26 7 10 15 11 21 22 7 13 9 13 8 9 14 16 17 18 12 27 28 29 30 19 31 32 33 34 20 35 23 36 24 37 20 38 39 40 41 45 42 43 44 25 46 25 47 48 49 50 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 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 40 41 42 43 44 45 46 47 48 49 50 -2.4696 5.5146 1.7189 -5.9405 -0.3892 -2.2687 0.3557 -0.1368 -1.4962 2.6855 -4.5448 -3.8282 -1.6733 0.6614 2.0731 -2.0253 3.7442 2.5774 0.1067 -1.2382 -6.7385 -6.0684 4.6948 3.528 4.5868 6.5707 -4.4666 -4.0197 -3.8638 -4.3086 1.7202 2.0799 3.0526 1.3559 -3.0751 3.8653 1.7674 0.7209 -1.6788 -6.3941 -7.7934 -7.123 -5.6651 -5.5681 -6.6984 5.4897 3.4399 7.2155 7.1905 6.191 1.174 2.6494 -0.831 2.2667 0.1915 -1.0391 -0.9184 -2.118 -2.1297 0.0569 2.354 1.0382 0.062 -3.2643 -1.5561 -3.3128 0.5017 0.4838 -4.4329 -4.4569 3.2979 2.3915 1.3728 1.355 1.7996 3.0642 2.5527 3.1874 0.7789 0.2411 -3.2768 -0.8766 -2.0399 -2.3473 -3.3575 0.2094 0.1455 -5.3188 -5.3647 4.3091 3.213 2.3346 3.3406 1.5723 3.1728 1.6814 1.6826 3.7359 2.2172 3.6386 0.5143 -1.1702 0.9528 -0.0222 0.7363 -0.1353 0.5758 0.0697 -0.2826 0.4121 0.3811 0.1231 0.3661 -0.0888 2.18 -0.7929 1.2041 -0.9114 -0.601 -0.9534 0.6455 -1.4763 0.6724 -1.4432 -0.6512 -0.305 1.4591 -0.1045 -0.9408 0.7059 0.1522 3.0405 2.0883 2.4292 -1.0765 2.2424 -1.5522 -0.7303 -1.3553 0.3997 0.3615 -1.7703 -1.8481 -2.0012 1.7334 1.3429 -2.4755 -0.8812 0.0084 0.5468 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0387F67A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.9035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.695 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10937287 8 18412266120846533775 11621639 179 18042690503576962788 12107183 9 18336255753285908402 12236239 1 17753315763375075442 12633257 1 14779556737324348728 12788726 201 18121773091415053067 12895836 83 18411420643586474769 12895837 130 18045231672243415692 13540713 5 18263062436229303098 13911987 19 18341894078698963249 13955234 65 18050575041214144139 14142880 1 18042403697849290503 14251764 75 18408887330173118849 14294032 229 18269281312766416307 14774955 27 18334856065977414309 14790565 3 18413105074415689601 15163728 17 18411705374274658775 15198563 99 17982167031185239503 15439362 3 18340492166997473134 16087824 20 18196091269677852055 16988056 13 17328860998271904109 16992828 155 17895466033276592620 18785283 64 18049720720405165635 19427546 62 18267021653421094043 20505436 4 18186803595539615474 21033648 144 18113333090410928077 21033650 10 18047211897401273044 23557571 272 17771920586695636032 23559900 14 18051694339835575299 3388396 114 16895688055903128620 3472631 163 18410578413558847340 394222 165 18261670355270246971 45377200 153 15697413630862644893 5219985 13 18409449176440985309 57527295 17 15984837981998862210 6034566 193 18335697256791573365 6327066 14 18408602569551675861 6898599 12 18267305520103946492 77188 2 17042888465116652847 7808743 9 18338799017447859720 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 503.41 13.63 5.69 1.32 6.55 5.26 0.16 -25.69 -2.05 3.5 -1.79 -0.72 -0.04 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1075.238 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 279.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 84 111 36 97 29 76 56 65 87 27 20 30 69 81 71 115 102 52 34 113 78 99 77 66 41 43 107 122 32 86 24 5 119 98 68 109 51 23 70 26 112 105 48 46 10 57 82 4 92 106 89 120 40 88 59 38 73 1 17 64 7 11 91 39 100 45 19 44 35 33 116 63 49 42 75 101 58 13 90 94 14 18 16 104 114 85 61 54 3 31 121 80 47 72 53 15 74 25 118 6 79 60 67 37 95 108 50 12 22 96 21 83 117 62 8 110 93 103 9 55 28 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 33 1 -0.36 10 0.1 11 0.27 12 0.28 13 0.7 14 -0.15 15 0.37 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.27 22 0.27 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.57 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 46 0.15 47 0.15 5 -0.62 6 -0.62 7 0.41 9 0.31 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 7 1 2 acceptor 1 4 cation 3 3 5 7 cation 3 5 6 13 cation 6 10 17 18 23 24 25 rings 6 5 6 7 8 9 13 rings 6 8 9 14 16 19 20 rings 26 0 0 0 0 0 0 0 1 1