4591406 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 17 8 8 8 7 7 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 2 2 3 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 11 12 12 14 14 14 15 15 15 17 17 18 13 8 16 9 16 7 9 21 13 18 11 13 9 19 20 12 14 15 17 22 16 23 24 25 26 27 28 29 18 30 31 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 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 3.826 -1.9804 0.3642 -3.2808 1.5915 5.2808 2.9072 -0.7941 0.446 -5.5014 3.1517 -4.2482 3.995 -6.5189 -6.029 -3.1513 4.4611 5.481 -0.7376 -0.8203 1.4801 2.3975 -3.9777 -7.3787 -6.1137 -6.8715 -5.2475 -6.7197 -6.5726 4.6784 6.5196 -2.6087 0.2088 1.5055 -1.6957 -0.5053 -0.4827 -0.0394 -0.5913 0.282 0.3193 1.3281 0.512 -0.8959 1.4241 -0.9233 -0.4833 1.7918 0.854 -1.2097 -1.229 -1.5164 2.1 1.4736 1.0802 2.3112 1.7317 -1.6248 -1.4428 -0.6612 2.8536 1.164 0.0004 -0.1944 -0.0613 -0.2757 -0.0495 0.1004 0.013 -0.148 -0.0809 0.1328 0.0499 -0.3171 0.0402 0.0056 0.7938 -0.2564 0.1121 0.1351 -1.0515 0.7433 -0.0734 0.0347 -0.7481 -0.579 -0.4926 0.9956 1.0918 0.122 1.7083 0.1419 0.1834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00460F2E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.2302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 16988555818840825233 11287383 113 18259987097610083473 117890 112 18272651250958709681 12107183 9 17694226568950535619 12236239 1 18060136548425477367 12596602 18 18409451393039366131 12730499 353 18335425681788482130 12788726 201 17417818292455750331 12916748 109 16081087060788189124 13073987 5 18411704266542159921 13167372 99 18272091535374372233 13533116 47 18201155460218265906 13785724 45 17695070994087447902 13955234 65 18412537705167878354 14123238 8 13190336868263463449 1420 363 17675927607746769027 14251732 16 18336829801002253539 14251764 18 18410571816198241422 14341114 176 18411705382690435149 14933364 13 18408888434295789825 15048467 5 18342737433443389761 15183329 4 18343302535660567265 15196674 1 18411417345025068079 15242433 33 18413107268553114615 17834072 33 18342737446507334407 17834076 25 16917069966807431453 17844677 252 18408892823689218733 1813 80 16950285091674068351 18222031 100 14045740430414591010 19141452 34 18409165541190559967 19427546 62 18263364858082541608 20281389 69 18335421232376670389 20645477 70 18412545375663035494 20681677 155 18334290989872633675 21267235 1 18340209601320569646 212847 35 18131630088671896496 220451 1 17989489640859933543 23081809 10 17917989460936803765 23402539 116 18131626786517279173 23536379 177 18410293605855631377 23557571 272 17458058231783345268 23559900 14 18411415146492059232 239999 70 18333170562002117186 29717793 49 17489593346681718684 300161 21 18060414733267400166 3004659 81 18408604730347123050 3014965 18 18337386028973381335 33824 294 18408319982885050746 3545911 37 18410012147868963596 4073 2 18114186388110549378 4214541 1 18410855473577585637 42788 4 18410573994068524301 4340502 62 17458340845306301250 4463277 17 18409730660065574661 5104073 3 18336823190504292667 5374978 207 18410849958881866744 542803 24 17275388711740296129 8272917 22 18341896273321418758 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 344.73 16.82 1.9 0.65 15.38 0.6 0.03 -1.98 1.74 -1.79 0.02 0.26 0.04 0.31 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 695.733 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 201.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 129 61 133 79 105 120 72 142 34 140 156 90 74 128 151 20 122 117 157 78 56 64 35 67 136 130 73 114 143 66 42 60 141 146 94 126 118 127 134 70 10 149 153 68 50 138 132 87 33 39 158 45 43 92 4 47 110 65 88 159 31 49 124 46 108 75 26 154 8 69 84 23 115 135 25 111 14 85 28 7 139 29 58 113 144 148 38 63 32 119 137 145 48 81 112 40 13 71 107 95 22 155 109 76 83 18 106 96 36 147 30 121 86 53 21 152 62 59 150 9 93 16 77 125 101 6 89 19 52 44 97 2 51 57 54 102 11 41 80 55 12 24 37 131 116 99 82 15 98 91 100 104 103 27 17 3 123 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 -0.28 11 -0.15 12 -0.14 13 0.49 14 0.14 15 0.14 16 0.71 17 -0.15 18 0.16 2 -0.43 21 0.37 22 0.15 23 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.55 6 -0.62 7 0.12 8 0.34 9 0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 3 10 14 15 hydrophobe 6 6 7 11 13 17 18 rings 18 0 0 0 0 0 0 0 1 2