40733792 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 36 37 17 9 9 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 7 -1 1 2 3 4 5 6 6 7 8 9 9 9 10 11 11 11 12 12 13 15 15 16 16 17 17 19 19 20 20 22 22 23 23 24 26 26 27 27 28 21 18 18 18 14 24 28 25 25 10 12 14 13 13 14 17 15 16 18 19 29 20 30 22 31 21 25 21 32 23 33 24 34 26 27 35 28 36 37 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 2 1 1 11 13 14 17 31 22 2 1 22 17 33 23 34 24 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 32 33 34 35 36 37 5.7228 -1.7835 0.109 -0.0172 -0.7111 -5.1094 6.0027 6.5567 1.033 1.125 -1.0727 2.1399 -0.0931 -0.2857 3.3602 2.0338 -2.3987 -0.4453 4.4744 3.1481 4.3684 -3.2741 -4.6105 -5.5412 5.748 -6.9121 -7.3507 -6.2167 3.4528 1.1193 -2.9185 3.0518 -2.864 -5.0743 -7.5264 -8.3663 -6.0377 -3.2167 3.8329 4.2848 4.2844 -1.2652 -2.2764 -0.6663 0.236 0.3545 1.7446 1.1216 -0.4779 2.2064 -0.1263 -0.0584 -1.7337 1.206 3.6543 -0.8946 -2.5701 -2.1504 0.0518 0.1516 -0.9886 -0.4153 -0.9417 -2.2871 -3.0603 0.9164 -2.085 2.1538 -3.5419 -0.9474 1.1357 -0.0537 -2.6483 -4.1253 -0.5171 -0.0494 0.933 -1.2441 -0.1089 0.1359 1.9895 -0.0047 -0.2133 -0.22 -0.0902 -0.2778 -0.1472 -0.1353 0.2518 -0.8756 -0.0126 -0.1269 0.1836 -0.9437 -0.4141 0.0382 0.1165 0.1788 0.7541 0.2819 0.3043 0.2129 0.7258 -1.3421 0.0176 -1.4213 0.0167 0.1434 0.3348 0.3777 0.1909 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 026D8C6000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.736 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410578375156601999 12107183 9 18269852960693081745 12166972 35 17748828531144767036 12342043 65 17559125272353723398 12516196 113 18410576193060475667 12623949 98 17774453685034353110 13782708 43 17988082154539839646 13955234 65 17982175818841197041 14394314 77 18336268938614019379 1454969 45 18339368560486862140 15042514 8 18339644421651244453 15183329 4 11314302832677723990 15927050 60 17477486868740217724 17492 89 18194401096355140134 20028762 73 18272090539264304175 20567600 70 18336265742768298635 20771845 171 17679022853059650012 21033650 10 16370993098084545541 21049683 271 18336833112159002884 21267235 1 18413113848870468518 22149856 69 18272382940025132763 2260408 40 17273724034025124023 23559900 14 18339637945616009187 23569914 152 11964491264942729698 24771750 20 17828494891829501588 249057 3 18409448077947222141 249999 5 18053099815900725609 2747138 104 18413388735546344482 283562 15 18262238794144197728 2838139 119 8574712377964000115 3004659 81 18041003942169440830 3103668 31 18115021880558732413 3421961 26 18340770459345505305 3627633 1 18338237051169231757 4058900 60 10231768815859821877 4144715 1 17696192505275483922 4461854 278 17916879031155327735 469060 322 18337682909839781056 5104073 3 18057317285138626602 59682541 35 18271516581525182306 6004065 56 18337954609729440515 6201320 221 17025401501603051979 77188 2 18410859871435011325 7970288 3 18410294688209352767 9962374 69 18196648713303455631 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.84 17.41 4.69 0.89 11.61 5.02 -0.17 -19.9 -3.89 1.55 0.71 -1.05 0.02 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1137.591 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 20 9 17 8 19 12 15 24 5 23 10 18 11 13 16 6 21 4 7 14 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.18 10 -0.51 11 0.03 12 0.12 13 0.37 14 0.62 15 -0.15 16 -0.15 17 -0.15 18 1.08 19 -0.18 2 -0.34 20 -0.15 21 0.18 22 -0.15 23 -0.11 24 0.09 25 0.98 26 -0.15 27 -0.15 28 -0.01 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.34 5 -0.57 6 -0.28 7 -0.9 8 -0.9 9 -0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 25 anion 5 6 24 26 27 28 rings 5 9 10 11 13 14 rings 6 12 15 16 19 20 21 rings 28 0 0 0 2 2 0 0 1 1