4926 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 38 39 40 16 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 9 10 4 7 8 6 15 16 5 21 22 6 23 24 25 26 9 11 10 12 13 14 17 27 18 28 19 29 20 30 31 32 33 34 35 36 19 37 20 38 39 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -1.1856 -0.2405 2.5521 0.3496 0.3952 1.1716 0.5856 -1.6104 0.2503 -2.1631 1.7543 -2.4885 1.0687 -3.5241 3.2728 3.2312 2.5615 -3.8415 2.2199 -4.3592 -0.1989 1.3724 0.7968 -0.6152 1.1298 0.6614 2.0623 -2.1581 0.8162 -3.9492 2.9155 3.2135 4.3334 4.2534 3.2772 2.7177 3.4483 -4.4872 2.8429 -5.4093 1.8567 -0.1696 -1.9054 -1.3348 -2.5366 -2.2986 0.9689 -0.2466 1.9704 0.6344 1.1722 -1.1763 3.1018 0.5589 -2.9736 -1.5668 2.3009 -1.2438 3.2653 -0.3774 -1.5776 -1.2022 -3.4 -2.8503 -3.2111 -1.5206 0.5056 -1.8707 3.8703 1.2312 -3.1121 -3.9309 -2.7126 -1.2245 -2.4179 -0.7404 2.4286 -1.9724 4.1445 -0.4263 1.4526 -0.7072 0.609 -1.3785 -0.4355 0.8634 -0.5288 -0.3494 0.4037 0.6013 -1.2949 -0.948 0.5706 0.9468 -0.0862 1.861 -1.1286 -0.6046 -0.1927 0.346 -2.2964 -1.7293 -0.979 -0.1514 1.4733 1.4444 -2.093 -1.7148 1.2985 1.6893 -1.1109 0.4445 -0.1861 1.6646 2.5501 2.3653 -1.7426 -1.0861 -0.0603 0.6172 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000133E00000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.9 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.402 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 18337669827591079346 11578080 2 17749385914910549325 12202030 40 16807044041618493635 12553582 1 18265620879100505791 12592029 89 18191871330135819785 12644460 14 18268453329018157147 13004483 165 17686608048972102771 13083527 12 18410562981877787991 13132413 78 18268987600863149349 13140716 1 17981608482908462672 13294875 104 18055905734998293416 133893 2 18041010543465278004 14787075 74 18113907035380549354 14840074 17 17897981742594681024 14955137 171 18340779156174491610 15463212 79 17395845926880577332 15475509 35 17387439916273708899 16945 1 18263923426684375181 17980427 23 17845356770577799725 1813 80 18262513676641741794 19765921 60 18125730225452324925 20600515 1 17911521995412376805 20645476 183 17613729535980512276 21421861 104 18196679353056300721 21524375 3 18126012808325025917 22112679 90 18126021372362946829 23388829 49 18341329989829413938 23419403 2 17896575346008362780 23558518 356 17045975880982363485 23559900 14 17560255634293255725 25147074 1 18131635604343476955 2748010 2 15457377743019501705 3187 122 17902482949502598720 3759504 43 17684378634369877556 394222 165 18268157619913412785 6287921 2 18201996578487875098 7364860 26 18410857680673843655 81228 2 17545319679257399031 8809292 202 17261318514510875556 90316 7 17905322927369622426 9925002 15 17628885062587133382 9981440 41 16406747304174092368 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 405.48 5.95 4.03 1.42 4.51 0.62 -0.22 -2.07 -0.78 -4.63 -0.34 -0.54 -0.08 -1.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 850.009 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 230 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 8 4 6 5 9 11 2 1 12 13 7 10 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 27 1 -0.2 10 0.1 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.27 16 0.27 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 27 0.15 28 0.15 29 0.15 3 -0.81 30 0.15 37 0.15 38 0.15 39 0.15 4 0.37 40 0.15 6 0.27 7 0.1 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 2 cation 1 3 cation 6 1 2 7 8 9 10 rings 6 7 9 11 13 17 19 rings 6 8 10 12 14 18 20 rings 20 0 0 0 0 0 0 0 1 1