50918543 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 16 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 27 27 27 28 28 28 2 3 6 15 14 8 9 10 12 14 18 36 16 19 11 14 29 13 30 31 13 32 33 34 35 16 17 19 20 37 21 23 22 22 38 24 27 39 26 40 25 41 26 28 42 43 44 45 46 47 48 2 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 10 6 11 14 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 -1.6766 -0.5557 -2.4505 1.3497 -1.3773 -1.1786 1.8139 -1.1911 -2.7146 -0.0007 -0.3713 -2.2297 -1.4522 1.1257 -2.7952 -2.4129 -4.1809 2.9345 -3.3813 -5.1239 3.5244 -4.7637 3.4509 4.6307 5.1472 4.5572 2.993 6.3292 0.2256 -0.798 0.4701 -2.9343 -2.7705 -1.0073 -2.0814 1.4759 -4.5768 -6.1788 -5.4975 3.0531 5.0931 4.9498 1.9824 2.983 3.612 6.0031 7.0093 6.9044 -0.9118 -0.193 -1.8374 -1.8686 2.9578 -1.6877 -1.1074 1.7978 3.305 -2.5961 -3.8208 -2.3459 -3.3151 -1.8219 0.2873 1.4054 0.1778 -0.2629 2.3637 1.1108 0.388 2.2349 -0.0885 1.2133 1.388 0.7369 0.2185 2.2717 -2.9031 -4.5901 -4.272 -2.8926 -1.6171 -2.7891 -4.1205 -1.1882 -0.656 0.9464 2.9358 -0.5539 1.7252 0.8675 0.6312 -0.8382 0.7415 3.3063 2.2342 1.9594 1.3517 1.9283 2.158 -1.8091 -1.1853 -0.0774 0.3685 -0.4536 -1.2701 -0.0056 -0.8347 -0.901 -1.7754 -0.604 0.6921 -0.0717 0.9077 0.1851 -0.5906 0.4021 1.2686 -0.3629 -1.0989 1.0682 -0.2157 -1.2992 2.6551 -0.4302 1.0211 -0.1787 -1.3694 -0.2654 -1.51 -2.6278 -2.1648 1.3234 1.4855 0.6178 -0.7402 -1.9889 1.9089 -2.3043 2.7311 2.9417 3.3926 -0.5759 0.4276 -1.3084 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0308F48F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.3938 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.941 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18130239210710118130 10498660 4 18131353042106934184 105312 117 18272932743347092706 10670039 82 18340484582005886278 10871710 139 18265330788355933630 11014199 57 17618786203173747974 11135926 11 17345779459721070812 11595378 159 18114456846849196538 12596602 18 16805326621303733544 12788726 201 18191289684169023538 12895836 83 18412825819552150760 12895837 130 18190187978288018316 13402501 40 18410578366066195976 13911987 19 18130792248100767753 14114211 80 18201452349880074761 14251764 38 18046905978874507385 14341114 328 17240206555796885120 14468879 13 18335991878330978003 14840074 17 18334577966707803117 15575132 122 18334294283801378309 17492 54 18339341038452643191 20511986 3 17676474069305663804 21033648 29 18272367581522938056 21756936 100 18041562567849930818 2260408 40 17911560599770866099 23227448 37 18342457092432685709 23559900 14 17831578674184202847 238 59 17843401778288729774 3298306 158 18338509725572608937 3729539 64 17844538707919755366 376196 1 18046060459123003093 44249763 50 18199179780264292728 469060 322 18122354733324680995 508706 21 18128529547702016548 5252454 2 18272934916431993202 57527293 21 18339085891873955139 57527585 21 18195508330207839293 7808743 9 18411135883397249068 9981440 41 18113908143170694195 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.68 11 4.06 1.85 10.13 1.78 -0.81 -10.51 0.08 -3.27 2.38 0.54 0.34 0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1149.856 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 297.8 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 59 116 114 99 57 21 119 49 118 139 156 125 11 44 19 75 50 150 147 37 82 89 13 138 68 53 86 39 143 151 3 148 103 55 61 35 32 54 146 134 64 140 60 97 155 48 36 8 26 120 43 112 23 46 94 106 137 24 41 96 14 126 129 144 78 47 92 15 98 16 34 91 153 124 73 52 111 109 142 105 63 45 128 101 81 27 76 127 84 65 80 115 104 79 121 12 28 95 74 66 33 154 18 107 157 132 30 131 85 5 149 40 145 100 83 113 87 67 62 72 20 2 38 22 130 10 117 102 133 58 93 29 69 136 123 42 6 70 135 90 7 152 141 158 51 17 25 110 108 71 88 31 77 9 122 56 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 1.45 10 0.42 12 0.36 14 0.57 15 -0.01 16 0.29 17 -0.15 18 0.12 19 0.29 2 -0.65 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 -0.15 27 0.14 28 0.14 3 -0.65 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.24 6 -0.85 7 -0.55 8 -0.41 9 -0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 5 5 8 9 16 19 rings 5 6 10 11 12 13 rings 6 15 16 17 19 20 22 rings 6 18 21 23 24 25 26 rings 28 1 1 0 0 0 0 0 1 3