13436 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 3 4 5 7 6 8 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 -0.5561 0.6263 -1.7969 1.8215 -2.607 1.5735 -1.9574 3.0029 -3.5777 2.5085 -2.928 3.938 -3.7382 3.6907 -2.5088 0.6586 -1.3344 3.2133 -4.2101 2.3161 -3.0527 4.8586 -4.4942 4.4188 -1.8321 -1.9295 -0.6531 -0.6458 -0.9168 0.6595 0.5336 -0.9494 0.0062 1.6631 1.4567 0.0542 1.1929 1.3605 -1.8388 0.9148 0.7571 -1.9616 -0.1999 2.6802 2.3811 -0.1812 1.9115 2.1419 -0.9736 0.7083 -0.4762 0.3842 0.6283 0.8066 -1.1913 -0.2911 1.0176 0.5533 -0.802 -0.5443 0.3024 -0.1222 1.1959 1.3356 -2.0539 -0.6277 1.8762 0.8821 -1.3584 -1.0702 0.6053 -0.3194 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000347C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 24.5617 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18040437702513397595 10498660 4 18261380166031673941 11137873 295 10447928390901690863 11615756 256 18335145348861745396 11715629 250 18270673307081548754 12633257 1 18043528318156345241 128993 33 18410285938890816248 13618510 140 18341326721496653129 13693222 15 12251897101123799854 13764800 53 18040433282986638521 13897977 13 18334298695033185501 14289901 80 16443067179304326153 14386348 128 18410569608627405212 15775835 57 18411700993186340375 17834072 14 10015582779102565118 18186145 218 18272654558394536570 18219364 16 18409159991992489077 201361 129 18187644644166860818 20233049 118 18410855430638494644 21524375 3 18412258458482888135 22646028 28 8430315744532865449 231179 274 18409729521688004374 23402655 69 18202288013361648824 25 1 18411420600984688346 2637199 183 18271253737304081318 27216 239 18334012830568236905 5262128 65 13686000043075875907 6442390 28 18115319980325158506 74978 22 16988271083814962744 81228 2 17759513765575013362 9882013 296 14923947864010693590 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 295.81 7.6 2.01 1.12 0.68 0.26 0.07 -3.25 -0.18 0.24 0.03 -0.48 0.08 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 599.898 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 173 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 15 4 18 3 24 17 21 6 22 16 27 5 26 25 2 9 8 11 10 12 7 19 20 13 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.1 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.1 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 3 0.1 4 0.1 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 2 6 3 5 7 9 11 13 rings 6 4 6 8 10 12 14 rings 14 0 0 0 0 0 0 0 1 1