56339198 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 52 53 54 16 8 8 8 8 7 7 6 6 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 1 1 1 2 2 3 3 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 22 23 24 25 25 26 27 27 27 29 29 29 30 30 30 12 15 22 27 19 48 19 28 12 16 28 29 51 9 10 31 32 11 33 34 12 13 19 35 36 14 37 17 18 16 20 21 23 38 24 39 25 40 26 41 23 24 42 43 26 44 45 28 46 47 30 49 50 52 53 54 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 10 8 12 13 37 14 2 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 52 53 54 2.3279 -3.4974 4.5739 6.1674 -5.82 1.4844 -6.3608 4.2701 5.0993 2.7731 4.8916 2.158 2.0597 0.6072 1.424 1.0567 -0.2622 0.0971 5.2916 1.0656 0.3042 -2.1515 -1.6414 -1.2822 0.3208 -0.0559 -4.3061 -5.5646 -7.6191 -7.4116 4.4985 4.6186 6.1594 4.8811 5.4975 3.8432 2.5753 0.1138 0.7625 1.3563 0.0044 -2.283 -1.6739 0.033 -0.6352 -3.7859 -4.5913 4.8389 -8.1611 -8.2023 -6.0528 -6.862 -6.8396 -8.3753 2.0894 -2.1769 -2.8157 -2.5668 -1.8512 1.1059 0.0726 -0.4806 0.0848 -0.482 -0.6265 0.8249 -1.6222 -1.7682 3.1304 2.4248 -1.0791 -2.595 -2.0845 4.4744 3.0906 -2.0433 -1.2165 -2.7326 5.1096 4.4285 -1.0595 -1.0135 0.3495 1.0286 0.0952 -1.4982 0.0251 1.1512 -0.1383 -0.5492 -2.5561 -0.4447 -3.1374 5.0125 2.5678 -0.6868 -3.3774 6.1497 4.939 -0.1079 -1.1501 -3.7602 -0.5923 0.9915 0.7129 1.9683 0.3942 1.2522 1.7304 0.3881 -2.2236 -0.6268 -0.9475 -0.4997 0.2418 1.1459 -0.0194 0.9088 -1.359 0.5912 1.0139 0.8513 0.6949 -0.455 1.697 -0.1496 -1.3313 0.8864 -1.4468 0.5405 1.5415 -0.3051 -0.1105 -1.2628 0.7533 -0.0867 -0.4115 -1.7495 2.0516 1.364 0.2586 -0.152 -2.1306 -1.6664 1.2298 2.4958 -0.817 1.7834 -2.3507 2.2396 -1.087 0.0179 -2.0274 0.5808 1.8075 -2.219 -0.5477 0.2558 0.968 -1.6302 -2.4344 -2.2173 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035BAAFE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.2002 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.959 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10763959 59 18410012173902719395 10815517 723 18198359359368094009 11421498 54 11242233156791226326 11513181 2 17977948209000101775 11578080 2 7996813465010589118 11719270 70 10303814276462410883 12166972 35 18200880677069673579 12788726 201 18115309965131116522 14068700 675 17917436405865560873 14289585 56 18341321198379922319 15210252 30 17749394823205522460 15238133 3 17676199204193457602 15320295 198 18113888344479449981 15347590 135 10809345533932630183 15420108 30 17479155915081267080 15475509 8 18340214007287271243 16087824 20 18335697209478880481 16988056 13 18338234980641125372 18335252 114 18411694388312739767 20715895 44 18339632443478001705 21133410 127 17537151829063156245 21285901 2 18272100353422278814 21857420 4 18410022035226817996 21860390 5 18339927133320216599 21987440 362 17539692817150630956 23559900 14 18340205305836647187 3103668 31 18191304875326178261 340366 18 18270403922121992855 4066623 53 18337957783878518804 4144715 1 18115876385333885923 437795 70 18337678524936133817 46939830 39 17894640248883943085 5081480 168 18337946899967180149 508180 173 18333454235896504361 6086070 43 18261113010692700051 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 587.8 14.71 5.82 1.68 27.18 8.55 0.26 -8.52 7 -3.16 1.08 -0.97 -0.1 2.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1232.283 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.8 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 52 22 48 137 106 56 61 87 132 131 65 116 58 124 62 141 119 3 23 86 36 31 51 140 94 24 93 118 55 121 27 32 85 102 13 109 12 125 67 76 88 25 135 138 105 107 33 39 91 5 81 117 4 145 15 89 41 120 43 112 98 18 42 77 20 60 19 34 128 74 73 35 83 101 95 6 103 127 123 29 142 7 70 53 49 26 59 68 8 139 46 129 144 78 57 14 99 16 63 133 54 90 47 72 79 45 92 97 44 30 134 113 130 71 82 104 28 100 80 9 143 21 115 84 10 108 75 38 114 111 136 2 96 110 126 50 64 69 17 11 66 147 146 122 40 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 -0.08 10 -0.09 11 0.06 12 0.33 13 -0.18 14 0.03 15 0.04 16 0.23 17 -0.15 18 -0.15 19 0.66 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.34 28 0.57 29 0.3 3 -0.65 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.5 5 -0.57 51 0.37 6 -0.57 7 -0.73 8 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 3 4 19 anion 4 8 9 10 11 hydrophobe 5 1 6 12 15 16 rings 6 14 17 18 22 23 24 rings 6 15 16 20 21 25 26 rings 30 0 0 0 1 1 0 0 1 2