20970002 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 16 8 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 1 1 1 1 4 4 5 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 23 24 25 25 27 27 28 28 28 29 29 30 2 3 7 16 18 28 23 24 10 42 20 23 24 26 30 11 12 31 13 32 33 14 34 35 15 36 37 15 38 39 40 41 17 18 19 43 21 20 22 44 45 22 47 46 25 26 26 27 29 48 49 50 51 30 52 53 2 2 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 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 51 52 53 -3.1972 -2.6582 -4.3967 -3.4369 2.0399 3.6225 -3.4132 2.5665 4.958 -2.2712 -1.9498 -2.6118 -3.0182 -3.6767 -3.3037 -1.9327 -0.6561 -2.1979 0.3553 1.7203 -1.1864 0.0902 2.6292 3.4137 3.5929 4.0605 4.0596 -3.6137 5.0011 5.4108 -1.3891 -0.9916 -1.8201 -1.7006 -2.9504 -2.6841 -3.9437 -4.6427 -3.8075 -4.1159 -2.4181 -4.2356 -0.4339 1.6516 2.1951 0.8698 -1.316 3.7193 -3.464 -2.9922 -4.6563 5.4114 6.1423 0.5706 0.1927 1.3818 1.9327 -0.3876 2.0983 -0.8177 1.1924 -0.4777 -1.7445 -1.808 -3.1224 -2.5479 -3.8553 -3.93 1.4295 1.5211 2.0111 2.1944 2.2922 2.6842 2.776 -0.0145 1.2161 -0.8297 -0.088 -2.1078 2.5573 -2.5787 -1.7406 -1.3724 -2.327 -0.8022 -3.7341 -3.0305 -2.6498 -1.961 -3.3475 -4.8686 -4.4045 -4.5659 -0.9113 1.0723 2.3132 3.2325 3.303 3.1598 -2.7259 3.6408 2.0886 2.3971 -3.5787 -2.0871 1.4585 2.751 1.3768 -1.2304 2.3185 -1.262 0.5073 0.6442 -1.383 0.2836 -1.2111 0.8553 -2.0158 0.0397 -1.4374 0.5706 1.1251 -0.6692 0.4401 1.0329 -1.3544 -0.7997 1.3216 -0.4509 0.5885 -0.4733 0.7846 -2.5003 -0.1319 -1.1791 0.8164 -1.3428 -1.625 0.8717 1.8943 -3.0549 -2.0424 0.1484 0.4365 -1.9995 -1.558 -0.0995 2.0891 2.1275 0.7271 -1.3435 -2.3202 1.6064 -2.4427 -3.2709 -2.7944 -0.0369 -1.9029 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013FFA1200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.4424 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.957 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17096935642480306305 10928967 22 18411709806797510994 11552529 35 17988084507695860747 11621639 254 17535220996465734404 12422481 6 18128553716069158171 12633046 712 17846502543055812520 12633257 1 18059023791097429032 14114206 34 17603299345440843026 14251757 5 18336272241074961730 14279260 333 17243021138593557114 15537594 2 18265073417241862914 17809404 112 17700379693765326986 18603816 31 16628833964365153174 20764821 26 18128543652359605102 20775438 99 17836037429973659997 20775530 9 18269555103477051834 21344244 181 18267276821801907453 22393880 68 17314237670422939152 23379529 103 18270695156044914094 23559900 14 18041278747758539056 26353 1 17386837495027920725 2818148 4 18340497754380419532 3298306 158 17973711498745901701 3737641 26 18196659711980795662 44062 13 18410854352095541695 463206 1 18340480059136408346 4742675 86 9223227438407229243 508706 21 17916875616407595534 563151 248 17275102817827800741 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 576.95 10.54 4.82 2.1 10.12 2.92 -0.07 6.49 2.23 -4.48 1.85 -1.51 -0.41 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1238.424 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 321.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 129 27 73 12 57 133 109 105 124 107 111 135 8 39 131 50 126 121 80 89 88 17 125 36 71 32 21 119 122 6 128 62 28 41 42 58 83 103 66 104 77 99 26 87 117 52 96 110 45 64 49 97 44 51 81 85 67 98 74 63 65 47 116 20 18 136 120 92 95 13 134 24 23 3 113 60 127 69 100 90 35 25 59 106 29 102 14 70 19 7 115 79 61 34 37 16 72 93 48 82 38 46 132 76 9 54 30 84 94 10 31 86 101 5 22 40 114 91 78 123 118 55 53 11 43 112 130 33 15 56 75 108 4 2 68 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 1.45 10 0.36 16 -0.01 17 -0.15 18 0.08 19 -0.14 2 -0.65 20 0.44 21 -0.15 22 -0.15 23 0.54 24 0.54 25 0.09 26 0.4 27 -0.15 28 0.28 29 -0.15 3 -0.65 30 0.16 4 -0.36 42 0.42 43 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 52 0.15 53 0.15 6 -0.57 7 -0.91 8 -0.42 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 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 1 9 acceptor 5 8 23 24 25 26 rings 6 10 11 12 13 14 15 rings 6 16 17 18 19 21 22 rings 6 9 25 26 27 29 30 rings 30 0 0 0 0 0 0 0 1 1