69189856 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 8 8 9 10 10 10 12 12 13 13 14 14 15 7 8 11 26 11 7 9 6 7 11 16 10 17 18 9 12 13 19 20 21 14 22 15 23 15 24 25 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 5 6 7 11 16 3 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 0.2746 -3.9939 -2.3456 0.0628 -2.1008 -2.7396 -0.6256 1.7325 1.4171 -2.284 -2.8006 3.0596 2.4692 4.0818 3.7927 -2.4066 -2.4843 -3.8331 -2.5142 -1.208 -2.798 3.2928 2.2546 5.1159 4.6009 -4.4201 0.8139 -1.0493 -2.0476 -0.3005 0.325 1.1597 0.2218 0.3413 -0.2391 2.6135 -1.0476 0.4745 -0.7018 0.0086 -0.5723 0.7982 0.7131 1.1297 3.0854 2.6987 3.1763 0.9269 -1.1572 0.1021 -0.929 -1.9326 1.5492 0.8971 -0.295 -0.7671 0.2474 -0.9052 0.2209 0.7592 -0.4731 -0.8885 0.2449 1.1982 -1.2931 0.3676 -0.8623 1.1924 -1.8745 -0.8231 0.0719 -1.0681 -1.6743 2.1572 -2.2557 0.6886 -1.4949 0.8758 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041FC0E000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.3661 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.653 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 18187940499126179428 11578080 2 16590243485151500228 12032990 46 17632304475435727678 12138202 97 18337942381904320445 12186901 62 18335425629742199573 12236239 1 16732983107235105581 12491281 212 17168432562459597088 12500047 106 18264763277289421878 12932764 1 18408885118195798770 13296908 3 18131913745581501682 13581323 91 18186801391625390586 13583140 156 18196905878294974032 13760787 5 16773795896700556368 14144814 61 15430039842298593812 14289901 80 18260264170524962144 15219456 202 18060418014696221904 15309172 13 16415480454054132854 15653759 3 18342739623939631090 16945 1 18408881832477180333 1741750 31 18119242866325386405 17844478 74 18202285809521154128 18186145 218 18272375230938312746 18534176 82 18339916031051451645 19026448 4 18410852140661845408 19026448 5 17603865577197586760 19049666 15 18129102212502313278 19422 9 17167859734149713634 200 152 15791731936160600227 20279233 1 18201996616535574902 20645477 56 18335703776225251021 20645477 70 17131265749625896636 20715346 28 18130780166283826184 21061003 4 17703791452771587257 21639500 275 16558165216515848872 22094290 60 18333450945360464461 22169311 21 18343017753437712910 23402539 116 17749387078740950079 23493267 7 18269269080303652104 23526113 38 17916010274933606869 23557571 272 18409165523789391280 23559900 14 18199466576715636190 25 1 17771339769393959357 2748010 2 17703779358338749632 6049 1 18343862221027542896 633830 44 16415488164048066384 7615 1 16950280698117891204 77492 1 16805321067810630140 8809292 202 18201727296411757506 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 295.82 7.02 1.66 1.33 1.63 0.35 0.1 -1.02 -0.22 -2.04 -0.36 0.29 0.27 1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 615.656 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 15 22 24 18 10 8 16 21 20 4 13 23 7 2 17 19 6 5 12 3 14 9 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.08 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 2 -0.65 22 0.15 23 0.15 24 0.15 25 0.15 26 0.5 3 -0.57 4 -0.57 5 0.24 7 0.2 8 0.04 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 3 11 anion 5 1 4 7 8 9 rings 6 8 9 12 13 14 15 rings 15 1 0 1 0 0 0 0 1 3