320930 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 16 16 17 17 18 19 21 21 7 29 12 14 18 33 19 34 20 35 22 36 8 9 12 10 13 23 11 24 25 11 15 16 26 27 14 17 19 18 28 20 30 21 31 20 22 22 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 2 2 1 1 7 1 8 9 12 1 1 8 7 10 13 23 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 -0.7219 2.0697 -3.943 4.1692 -4.8583 4.4907 -0.0895 -0.0716 -0.9393 -1.3627 -1.8419 1.3249 1.163 2.1384 -2.068 -3.0051 1.3648 -3.2464 3.2437 -3.7098 2.4797 3.4134 -0.1283 -0.3421 -1.5134 1.2874 1.8742 -1.7171 -0.1861 -3.361 0.6529 2.6031 -4.869 4.86 -5.0376 4.4412 -2.9407 -1.748 2.4709 -0.283 0.9124 2.3281 -2.0807 -0.6367 -2.0503 -0.0925 -0.8866 -2.5963 0.1292 -0.453 1.0314 -0.5588 1.4477 1.3654 0.285 0.5775 2.1785 1.6006 -0.6634 -1.8459 -2.973 -3.5928 -2.724 1.6405 -2.936 -1.1748 1.9225 3.2001 2.3882 0.3759 1.8589 3.2156 -1.4694 0.5962 -0.654 1.4096 1.4528 0.5665 -0.5156 -1.0925 0.7787 -0.5282 0.5182 -0.276 -0.6727 0.1503 -0.9357 1.1976 -1.1101 -0.264 0.5839 0.7989 -0.6948 0.1602 -2.1884 1.6733 0.9095 0.1804 -1.2192 -1.7623 -2.2809 2.0173 -1.7796 -1.0445 -0.3742 1.5975 1.3327 0.1716 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0004E5A200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.7683 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.162 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10871710 139 17616266109505913685 10948715 1 18411133636591270138 11370993 70 18408599245304751049 11640471 11 17846771880343778415 12035758 1 18268429040999970010 12251169 10 18041000673651426721 12363563 72 10953451946841257801 12390115 104 18124045769586749996 12633257 1 18040158409221668609 12670546 177 12391508689588097064 12788726 201 17693384751134539575 12892183 10 17822012037958770953 13134695 92 17762052147176411535 13140716 1 18334847342956390842 13544653 18 10953456340677067428 13583140 156 17241028964270723525 14026960 21 18335145297390339177 14223421 5 18261403234416948059 14790565 3 17970356038862717292 15209294 21 18195521713473125936 15342168 16 18272377468621743705 1601671 61 18263089833983173046 16945 1 18187370947254662255 1813 80 12901550113279094899 18186145 218 18130515132362660671 20157964 124 18267017264096535957 20361792 2 12324242797341684371 21452121 103 18264493888904739081 21475661 188 18044649802779349965 21524375 3 18341053011931654927 21713013 43 11959730456376161097 21731228 192 18409732897447980851 21756936 100 18124317361991470948 23184049 59 18336538309934968158 23419403 2 15363291600885708171 23559900 14 18122065304252666963 2748010 2 17903623104300518518 2838139 119 15697419140434682232 474 4 18342173307048445217 49207404 50 18261127252777119329 495365 180 18198328573089800149 5939293 188 18046903779808586092 633830 44 17631748062364586613 7097593 13 17968370247399207056 7364860 26 18269002989699523959 7808743 9 18195813101065803928 7970288 3 11314305065997895905 81228 2 17621324962341891015 84936 31 17773035259015200623 90316 7 16805322163407385333 9862522 239 18262222400307023212 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 7.49 2.91 1.25 0.88 0.73 0.03 -5.65 3.39 -0.51 -0.67 0.28 0.14 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 948.415 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 218.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.68 10 -0.14 11 -0.14 12 0.28 13 -0.14 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.08 28 0.15 29 0.4 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 35 0.45 36 0.45 4 -0.53 5 -0.53 6 -0.53 7 0.28 8 0.29 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 5 7 8 9 10 11 rings 6 10 11 15 16 18 20 rings 6 13 14 17 19 21 22 rings 6 2 7 8 12 13 14 rings 22 2 2 0 0 0 0 0 1 693