101544 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 15 8 8 8 8 8 8 8 8 7 7 7 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 2 2 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 20 20 3 6 7 9 15 16 13 14 28 17 30 32 33 19 15 18 19 19 21 21 34 35 14 15 22 16 23 24 17 25 26 27 20 29 21 31 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 13 3 15 14 22 2 1 14 4 13 16 23 1 1 15 2 10 13 24 1 1 16 2 14 17 25 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 32 33 34 35 -2.8923 0.0215 -1.6041 -2.7959 0.0307 -2.3235 -3.0771 1.3287 -4.1134 1.3339 3.1681 5.0491 -1.0725 -2.0827 0.0423 -1.1871 -0.8066 2.0264 1.9179 3.2287 3.8078 -0.7238 -2.8087 -0.1278 -1.6202 -0.28 -1.7035 -2.1681 1.5781 0.249 3.7753 -2.948 -3.8612 5.5703 5.4826 1.7342 -1.8929 1.219 -0.9529 -4.1609 1.9165 3.2559 1.9341 0.8704 -0.033 1.534 1.1191 -0.0567 -1.1638 -0.4579 -2.3811 -3.0539 -0.8452 1.1881 -0.5298 0.7566 -0.0646 -1.2819 -0.0604 -3.1177 -2.3842 -3.4253 -0.9664 -1.774 -4.5808 -1.1592 2.1542 3.7652 0.5373 1.9883 -0.5792 0.9885 0.2587 1.3992 -0.6618 -2.082 -0.0643 1.6635 -0.4558 0.4567 0.3953 -0.9078 -0.0346 0.1808 0.9159 0.3662 -0.9459 -0.4281 0.8793 -0.9059 -0.4385 -1.0745 -0.6269 1.9235 1.0525 -1.6301 -1.4526 2.1406 -0.7435 -1.5112 -1.5955 -2.8001 -0.361 -1.5555 -0.6156 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00018CA800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 27.5396 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.138 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18340503200351816089 10498660 4 18113609067555336149 12138202 97 18411698811659458702 12173636 292 18411133628180774885 12500047 106 18411699915661122238 12730499 353 18267590118059522505 13464514 151 17979643329327864581 15490181 7 18411128169166838187 16945 1 18268984461395244858 17134986 127 18263074414423099157 17357779 13 18123173869655445135 18186145 218 18270976647720945624 18785283 64 18047482118798854947 20645477 56 18410296951582576176 21524375 3 18189324697954954547 22907989 373 18262799704151723053 23526113 38 18059862705695322566 23557571 272 18263370363481736862 23559900 14 18343024359920197334 238 59 17539939833466711789 25 1 18267866073259465693 2748010 2 18410856551102609251 3084891 72 18270677537772262464 458136 41 18267591200164401889 559249 180 18334294241759007970 57210444 14 18340211782356711158 5845 1 9726787391597765855 7364860 26 17908414763020905183 81228 2 18047741891458754459 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 374.12 6.61 3.64 1.28 4.51 2.37 0.08 -4.84 1.9 -2.53 0.74 -0.17 -0.29 0.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 770.817 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 216.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 6 9 8 4 7 10 5 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.51 10 -0.47 11 -0.66 12 -0.85 13 0.28 14 0.28 15 0.58 16 0.28 17 0.28 18 -0.04 19 0.84 2 -0.56 20 -0.14 21 0.49 28 0.4 29 0.15 3 -0.55 30 0.4 31 0.15 32 0.5 33 0.5 34 0.4 35 0.4 4 -0.68 5 -0.68 6 -0.77 7 -0.77 8 -0.57 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 11 donor 1 12 donor 1 2 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 6 7 9 anion 5 2 13 14 15 16 rings 6 10 11 18 19 20 21 rings 21 4 4 0 0 0 0 0 1 3