24426701 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 17 16 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 6 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 4 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 14 14 15 16 16 17 18 19 19 19 20 20 21 21 23 23 24 24 25 26 27 27 28 28 29 29 30 31 31 31 26 14 17 9 19 10 31 22 15 17 22 23 43 11 12 16 10 13 11 32 13 33 34 15 20 21 18 35 18 36 22 37 38 24 39 25 40 26 27 25 41 42 28 29 44 30 45 30 46 47 48 49 50 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 1 1 16 8 35 18 36 17 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 -6.9971 6.1045 -2.4045 -0.8861 -4.7622 6.0602 -5.4751 1.6752 -1.0654 -0.3033 1.067 0.913 -0.4573 7.5901 7.3677 3.123 5.3152 3.9305 -3.2692 8.8607 8.4575 -4.5845 -6.792 9.9219 9.7252 -7.5815 -7.2972 -8.8765 -8.5922 -9.3819 -1.3858 1.6321 1.3703 -1.0369 3.5731 3.4589 -3.4528 -2.8366 9.0218 8.315 10.9136 10.5625 -5.1621 -6.7577 -9.5052 -8.9871 -10.3901 -2.1521 -0.5709 -1.8369 3.134 -1.0029 -0.5489 -2.4286 -1.4018 0.6741 0.7219 0.0313 -0.3661 -1.3094 -1.1107 0.9746 0.776 -0.2369 0.6293 0.2413 -0.1398 -0.3556 0.4463 -0.3916 1.3657 -0.2015 0.4829 0.3488 1.2167 1.5114 -0.8154 1.2418 -1.085 -0.0565 -2.3455 -1.8764 1.8703 1.5155 0.9568 -1.0462 1.2179 0.8999 -1.0673 2.0465 0.2439 1.7844 1.6872 -1.6695 2.0321 -2.0954 -0.2665 -1.5681 -2.142 -3.3077 -0.9966 -1.5278 1.5308 0.157 0.7955 0.4314 0.0792 1.0237 1.3597 0.6706 0.5025 1.7128 1.8808 -1.1044 -0.0297 0.8461 -0.2797 -0.0979 0.9867 -1.6816 0.4836 0.6119 -0.38 -1.1547 -0.0862 -0.8938 -0.3091 -1.3368 -0.752 -1.2658 -1.1762 -0.0219 2.1262 2.4266 1.5325 -0.7938 1.7422 0.0862 -2.516 1.3181 -1.5869 0.3103 0.0016 0.0721 -1.7395 -0.6976 -1.6105 -1.2553 -1.8781 -1.4333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0174B8CD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.08 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.759 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 12251902590535057419 10076449 9 15339121238524397570 10162869 55 17275106133611215672 10190206 1 18202006491124571737 10533779 47 11819265643147923088 11061554 47 17967808358541007652 11181472 205 17531249418774178048 11386260 185 18272368715637553344 11411753 3 17984412199316088851 11456790 92 13479133501978711996 12082328 90 17346319267858470777 12498461 61 10015572923498410645 12838862 33 18130782366024662746 13540713 4 17842548827817068930 14117953 113 18411991265321801100 14150022 121 13912593940832464047 14344974 52 18186801430881365953 150020 25 18343863337782233104 15198563 99 18271534091717471088 15247644 1 14405188365590099284 155225 1 16877659051005684237 15690457 1 15195567892732891036 15706992 2 15791741779888071277 15773216 30 18339923688889437734 16728433 110 15482664698181981594 1754911 235 18342174466557856813 17852330 162 17916582197511812848 1818759 1 14476962293764060637 19302320 297 13118291377971384078 19315958 150 14490468664862016184 19841028 212 11599464472520106260 20105231 36 17132112486040146791 2026 5 15554177973296762684 20609170 92 18341900675732001815 21344244 246 16916514652979426470 21591340 7 14851607708696331811 21792934 111 11241967083583238290 21792961 116 18272094898513009395 21867018 265 18060413647300084013 232437 2 15339121246908590621 23389318 12 17060340738902052672 23559900 14 17560519616669802584 23576562 1 18267298914644490773 24771293 8 17530965740210427765 249057 3 18340771532965821664 306946 40 18411411852806720064 3092352 35 16515683363993736555 335352 9 17846781832094317538 3711267 37 15936699189533743341 4760202 170 18262524814447508948 4874694 18 17846500349403788054 54039377 194 16128653072758141237 57303763 39 10663519531971640036 57527306 92 17313100856233921749 5937810 71 18340770322229000529 59682541 35 11025795405354670710 6081469 158 18202847643648157324 6673363 416 18335136493710306797 6691757 9 16081377362919621961 9953998 17 10881405335799843593 9962374 69 14045732738545116160 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 616.11 37.84 1.91 1.62 13.38 0.19 0.07 11.83 -22.94 -2.84 -0.5 -0.1 0.14 2.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1319.743 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 142 29 141 101 54 41 69 162 2 51 26 64 102 125 87 94 65 123 97 80 104 157 107 152 53 75 36 158 153 90 132 156 63 165 60 83 40 31 86 38 15 98 62 73 12 3 71 76 114 99 121 89 96 25 126 134 66 52 92 109 119 58 79 124 7 82 88 24 14 84 146 154 37 120 100 118 91 17 59 150 33 108 77 23 105 81 21 8 49 106 68 139 93 138 10 137 45 28 6 127 161 149 163 122 144 130 131 70 159 11 30 95 133 42 19 103 34 129 143 50 67 148 9 115 151 5 140 128 85 113 72 4 47 116 48 39 16 164 155 112 46 43 35 136 110 55 135 20 32 145 61 18 13 74 78 56 22 44 111 147 57 27 117 160 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.18 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 0.04 15 0.23 16 -0.18 17 0.33 18 -0.11 19 0.34 2 -0.08 20 -0.15 21 -0.15 22 0.57 23 0.12 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.55 8 0.03 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 6 14 15 17 rings 6 14 15 20 21 24 25 rings 6 23 26 27 28 29 30 rings 6 8 9 10 11 12 13 rings 31 0 0 0 1 1 0 0 1 2