441314 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 8 8 8 8 8 7 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 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 8 25 9 26 10 29 12 30 14 31 7 11 13 8 12 15 9 16 10 17 11 18 19 20 21 22 14 23 24 27 28 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 8 12 15 1 1 8 1 9 7 16 2 1 9 2 8 10 17 1 1 10 3 11 9 18 2 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 2.7022 1.9873 0.1643 1.7957 -4.0033 -0.828 0.521 1.3583 1.4229 0.0344 -0.7383 0.4735 -1.7405 -3.1496 1.0536 0.963 2.0932 -0.5212 -1.7041 -0.2162 -0.1214 0.0734 -1.4133 -1.8101 2.6897 2.0045 -3.5324 -3.2279 -0.7325 2.1365 -4.8991 -0.7143 1.9814 3.1484 -3.0105 -0.413 -0.4497 -1.0183 -0.2273 1.2617 1.833 0.9613 -2.5176 -0.6331 -0.202 -0.9473 -0.351 1.4245 1.9423 1.413 1.0033 -3.0754 -2.7102 -0.1077 -1.6891 -1.6008 2.922 -0.7846 0.8613 3.492 -2.9134 -0.1475 0.4921 1.219 -0.7015 -0.2439 1.1142 -0.757 -0.5522 0.4769 0.1209 -0.1608 -1.1533 -0.223 0.3711 -0.0026 -1.5129 1.4927 -0.7324 0.778 -1.3972 -2.1211 -0.9538 0.7764 1.276 0.6543 0.8902 0.9723 -0.8473 -0.2363 -0.8544 -1.1494 0.8444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BBE200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 29.823 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.934 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18409728495385979859 11471102 22 18409735049511517531 12423570 1 15542029198717361284 14817 1 16445557547540292461 15490181 8 17836369624124398383 15501101 241 18335989700872125487 15502708 68 18340203098027901027 15775835 57 17702952590019327857 161256 15 18269558234666232502 16945 1 18271796904580056583 193761 8 18050844412519099900 20871998 22 18265057942147913971 21061003 4 18341043017442419930 23559900 14 16828677719096905046 2748010 2 18264181708758696300 3250762 1 17905603307335316180 53812653 11 18341898532136443918 53812654 25 15097875610216130056 81228 2 17473840424209635871 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 253.79 3.83 3.07 0.98 4 0.08 0.03 0.73 1.68 -2.02 -0.48 0.16 -0.25 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 499.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 150 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 9 6 1 10 4 7 3 8 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 10 0.28 11 0.27 12 0.28 13 0.27 14 0.28 2 -0.68 25 0.4 26 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 4 -0.68 5 -0.68 6 -0.81 7 0.27 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 cation 6 6 7 8 9 10 11 rings 14 4 4 0 0 0 0 0 1 1