67332238 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 16 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 6 7 7 8 8 9 10 11 11 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 20 21 21 22 22 23 23 25 26 26 2 3 13 14 20 38 24 39 19 25 40 27 41 28 29 12 16 17 13 28 30 18 29 19 21 22 20 31 23 32 19 33 24 25 34 26 35 24 36 27 27 37 2 2 1 1 1 1 1 1 2 1 1 1 1 3 3 1 2 1 2 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 12 11 28 13 1 30 1 1 14 1 29 18 33 19 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 -1.0563 -2.0217 -1.0485 -4.5503 -6.5807 3.3442 4.3075 6.8122 -2.501 0.7708 -3.413 -2.3053 -1.1893 0.5305 3.98 -3.4566 -4.4318 1.5321 2.9713 -4.5189 3.6718 5.2367 -5.4943 -5.5377 4.6202 6.1851 5.877 -2.4021 0.6682 -0.3562 -2.6647 -4.4143 1.3455 2.7064 5.4937 -6.2814 7.16 -3.765 -7.1874 3.3969 7.6191 1.1824 2.2681 0.2815 -2.3605 -0.4759 2.6872 -2.9832 -2.5999 -1.8758 4.1271 -0.4726 -0.4684 0.2491 1.857 0.4341 -1.4229 0.473 1.1211 1.5209 -1.4275 -0.7801 0.6262 0.4682 -0.482 -1.8021 -0.3959 -1.61 -1.2446 3.1057 0.2465 -2.1637 1.2195 0.1527 -0.9422 1.5636 1.2105 -0.2332 -2.9294 0.2472 -2.9365 -2.2883 0.1764 0.1212 1.3175 2.3085 2.0763 0.5182 -0.8214 0.3223 -3.7303 -1.1947 -0.6081 -1.5506 -1.2662 0.0062 0.4345 0.4121 -0.7243 0.5093 0.4771 1.3162 -0.179 1.0085 0.1797 1.2 -0.2188 0.9689 0.3552 -2.7614 -0.6533 -1.964 0.5038 -1.5149 0.9656 -0.6516 1.4949 0.0774 1.4208 2.234 1.8416 -1.1599 0.7671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0403688E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.5947 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.85 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16810960703494978756 10622 236 17342626149359485854 10670039 82 12901539114516806878 11135609 12 18335136493097915720 11135926 11 18119239813105039756 11809386 21 17972025943605517674 12422481 6 17988931028575308069 12596602 18 16200140058694497602 12616971 3 18201150044512139636 12623949 98 17391091583057292659 12633257 1 16773797034302549928 13103583 49 16988558043828874804 13402501 40 18259988175763549826 13673619 4 17240767306811258261 13782708 43 17168423861029734499 14251764 30 17894351089883100467 14420673 8 18187369818152913475 14556957 393 13045933612816744023 14767858 380 12540698136885107449 14840074 17 18060137630710081950 14848178 96 8646766721033132950 15361156 5 18409162216833255564 15484559 13 13568137125321386658 15537594 2 18202283636916328350 16110190 28 18060696204339592398 1813 80 18410581682092100916 20567600 254 10664100047750146752 20775530 9 18341320103674548192 21033650 10 16153702064615046812 21403212 168 18059859429352745891 21623969 137 18411139147504101786 21682296 61 18408605872808378547 23559900 14 18261107517360709409 2838139 119 11095618748915479523 312425 54 17131819994013353162 46194498 28 16805886307488166116 463206 1 18200864175937229806 5104073 3 17345744334434324434 6009941 240 18041555824356007317 613672 6 18189311568625130424 8863177 126 18114186388147271291 999808 66 18408608032971388514 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.61 15.95 3.29 2.07 8.16 1.83 -1.45 -10.83 7.43 3.12 -0.84 -3.73 -1.45 0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1177.122 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 76 88 92 148 64 47 172 174 96 81 119 23 156 133 140 86 116 103 78 27 91 170 150 161 5 9 141 43 85 31 147 73 63 99 126 110 46 146 80 13 59 123 40 44 35 107 151 173 4 36 67 136 60 137 12 77 165 160 169 102 56 28 117 72 154 6 55 74 15 34 83 14 42 48 124 139 79 138 25 26 168 37 53 122 39 109 105 57 22 120 21 24 118 113 108 2 127 38 131 50 68 158 61 71 33 45 29 152 144 135 75 3 149 66 171 134 98 32 20 155 93 69 125 106 94 84 18 51 16 100 8 143 95 129 132 114 58 130 52 97 157 101 115 19 166 145 17 162 111 10 112 54 89 41 163 104 7 142 153 62 90 11 82 164 121 70 65 128 30 167 159 87 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 1.33 10 -0.56 11 0.03 12 0.04 13 -0.17 14 0.05 15 0.09 16 -0.15 17 -0.15 18 -0.14 19 0.47 2 -0.65 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.08 28 0.49 29 0.49 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 40 0.45 41 0.45 5 -0.53 6 -0.57 7 -0.53 8 -0.53 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 11 16 17 20 23 24 rings 6 15 21 22 25 26 27 rings 29 0 0 0 2 2 0 0 1 120