884458 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 16 8 8 8 8 7 7 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 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 15 17 17 17 2 3 6 7 16 17 16 11 12 8 18 9 10 14 19 15 20 21 22 23 24 25 26 14 15 16 27 28 29 30 31 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 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 3.1653 2.6565 4.4136 -4.0451 -4.1643 3.3284 1.989 0.592 -0.0356 -0.1125 3.7755 2.3477 -2.1048 -1.3895 -1.4664 -3.5167 -5.4329 2.2566 0.5054 0.3765 4.1774 2.942 4.5764 1.4728 2.818 2.0287 -1.8684 -1.9828 -6.0417 -5.7027 -5.6123 0.5925 1.3553 1.0024 -1.0131 1.127 -1.0581 0.5117 0.4347 1.53 -0.7345 -2.0291 -1.6428 0.2851 1.4549 -0.8096 0.2072 -1.2137 -0.0292 2.4525 -1.5921 -2.9232 -2.3204 -1.6041 -2.026 -2.4675 -0.9072 2.3204 -1.7403 -0.4981 -2.2262 -1.1158 -0.1483 -1.2728 0.4732 0.0995 -0.74 -0.6181 1.1057 0.7694 0.1891 1.0276 0.4101 -1.5631 0.1173 -0.1382 0.7002 -0.2225 -0.1892 1.9385 -0.0024 1.4816 -0.0768 1.0551 1.0212 -1.0336 -2.1082 -2.3058 -0.5885 0.9175 0.3712 0.1225 -1.2639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000D7EEA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 53.1327 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12032990 46 18411136944227589713 12251169 10 10015862063904320312 12616999 72 18130514097576281262 12644460 14 14117227446648074050 12670546 177 18187648071687497461 13705890 14 18343019990751475696 15375358 24 18408603695043577728 18186145 218 17749104465808974005 19422 9 18412831261349353161 200 152 17775287144959846176 20279233 1 18408610283570765730 20281475 54 18201726124006440043 20374829 77 18338795611253755874 20645477 70 18272654528282578654 21503847 285 9151177562647175742 22485316 2 18201998837139220349 22959321 60 8862933974991282895 23402539 116 18260820510233772340 23557571 272 18408038520012494184 23559900 14 18336263462330185154 3286 77 18060697264985426952 3323516 105 18342458144910831975 4990 188 18335137592234808457 5104073 3 18342738481552158211 5281201 14 18260831492491359749 633830 44 17676489428166028321 76465 3 18337669690326004298 90316 7 13758358843333698795 9709674 26 18335708251512302746 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 320.26 9.38 1.83 1.09 6 0.33 -0.16 2.84 -1.43 -0.9 -0.25 -0.65 0.16 0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 638.107 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 191.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 24 39 43 47 21 58 36 6 38 42 52 4 9 48 35 55 37 28 5 41 17 40 27 10 15 25 16 34 20 46 50 57 18 12 11 49 54 29 8 2 33 44 7 19 56 53 23 31 45 32 51 30 22 14 3 13 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 1.58 10 -0.15 11 0.36 12 0.36 13 0.09 14 -0.15 15 -0.15 16 0.63 17 0.28 18 0.42 19 0.15 2 -0.65 20 0.15 27 0.15 28 0.15 3 -0.65 4 -0.43 5 -0.57 6 -0.85 7 -0.76 8 0.2 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 5 acceptor 1 7 donor 6 8 9 10 13 14 15 rings 17 0 0 0 0 0 0 0 1 2