16547 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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 6 6 6 7 7 7 9 10 11 12 13 14 14 14 15 15 15 8 23 9 24 10 25 12 13 8 10 12 8 9 13 11 11 16 14 15 17 18 19 20 21 22 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 2 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 -0.0003 2.3768 -2.3766 -3.0633 3.0637 -1.2081 1.208 -0.0001 1.208 -1.208 0 -2.4728 2.4726 -3.1073 3.1075 0.0083 -2.4887 -3.2047 -4.0891 3.1935 4.0945 2.4956 -0.9058 3.1378 -2.1769 2.0964 -2.0601 -2.0603 1.0671 1.0662 0.0347 0.035 0.732 -1.3591 -1.3594 -2.0563 0.7613 0.7618 1.1702 1.1705 -3.143 0.8517 2.2585 0.6978 2.2597 0.7081 0.8407 2.4426 -1.4592 -3.0115 -0.1083 0.0283 0.0285 -1.1096 -1.1095 -0.0407 -0.0403 -0.0635 0.0055 0.0052 0.0283 -0.0639 -0.0638 1.252 1.2518 0.0641 2.0959 1.2823 1.3406 1.2872 1.3346 2.0963 -0.1492 -0.0146 0.0605 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000040A300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.5239 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 10967382 1 18338235959813871998 10980938 120 18337113375853936057 11132069 177 18335975445817810176 11206711 2 18265613380250838903 11680986 33 18338511946255460322 12382932 28 18410002252153589568 12423570 1 16166346813258432677 12491281 212 18342185448651907457 12524768 44 18339365145471137303 13140716 1 18410573942207599066 13380535 21 18338529585263859374 13380535 76 18410281519353715862 13897977 150 18412822477893124472 14178342 30 18340483456107360849 14614273 12 18261942059333268199 14897335 6 18411689985248457759 15775835 57 18411147925926260889 16945 1 18410293613981738332 18186145 218 18270966734767900805 193761 8 18410293609686926934 20510252 161 18055356000637987200 20511035 2 18411698768631034782 20525323 117 18268420403145075618 20715346 28 17895763893884935997 21029758 27 17829343384341386966 21501502 16 18410576188470161195 22802520 49 18059029323168417254 2334 1 18410012164785458894 23419403 2 11113256830959211084 23463225 33 18333724737083820354 23493267 7 17386297479999269304 23552423 10 18260829289189298606 23559900 14 18271820055714948420 2748010 2 18410862061493357126 276578 36 18341065029033806544 528886 8 18410853265447417904 53812653 166 18271241715711797072 63268167 104 18340764849764607033 6333449 129 18342454897609438680 7364860 26 18200591381015499654 81228 2 18050287273440366683 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 279.35 4.92 2.3 0.94 0 0.97 -0.09 -1.92 -0.36 0 -0.12 0 -0.4 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 592.72 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 157 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 2 3 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 0.08 11 -0.15 12 0.42 13 0.42 14 0.06 15 0.06 16 0.15 2 -0.53 23 0.45 24 0.45 25 0.45 3 -0.53 4 -0.57 5 -0.57 6 0.09 7 0.09 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 6 6 7 8 9 10 11 rings 15 0 0 0 0 0 0 0 1 55