19988 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 16 8 8 8 8 8 8 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 5 8 8 9 9 9 10 11 12 13 14 15 15 16 16 17 17 18 18 19 19 20 21 21 21 4 6 7 8 11 21 12 28 33 14 10 11 10 12 14 22 13 13 23 15 16 17 18 24 19 25 20 26 20 27 29 30 31 32 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 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 -3.0753 -3.5922 0.8002 -3.3431 1.8968 -2.4104 -4.3114 -1.9353 0.2616 -0.6269 -2.3196 -0.0874 -1.3956 1.6579 2.7121 2.437 3.9987 3.4483 5.01 4.7347 -3.8601 -0.3011 -1.6947 1.4507 4.2394 3.2346 6.012 1.6599 5.5221 -3.0847 -3.9327 -4.8204 -2.5494 -1.5668 1.1995 2.8697 -2.0295 0.6341 -2.6748 -1.0133 -0.2448 0.6108 -0.4369 0.9896 1.8391 2.0313 0.3837 -0.1102 -0.3896 -0.3044 -0.8632 -0.7779 -1.0573 0.911 -1.3877 2.9937 -0.2527 -0.0944 -1.0808 -0.9292 2.6086 -1.426 0.2887 1.8537 0.3922 -2.3509 0.4127 -0.662 0.0548 -1.1315 2.3251 1.0806 0.9409 0.3016 0.6529 0.7455 -0.2226 0.1407 -0.3031 1.1342 0.263 -1.0757 0.7658 -1.9115 -0.0701 -1.4087 -2.0327 1.156 -0.7112 -1.5083 1.8046 -2.9539 0.321 0.422 -2.0596 -2.4921 -2.5826 -2.0974 -1.6204 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004E1400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.8391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.732 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 18333455343523280060 11543360 7 14851883698767833243 12236239 1 17168144503772405232 12363563 72 18342463659548483470 12553582 1 18261388983636572971 12714826 92 18187089468346513459 13544653 18 17418094295744384300 13965767 371 12318645140611011002 14251764 30 17678479656082654195 14386348 63 18060421296315162078 14790565 3 17903921054682943337 15163728 17 17245534587498026845 16752209 62 18040984168503864067 16945 1 18262504910835173193 17357779 13 18202558471282904804 1813 80 18340219564737335120 19141452 34 17917436449364158255 19862831 5 17531250530595642700 20600515 1 18120342468016003720 20645476 183 17240481369183997411 20645477 70 17560783442908695588 20871999 31 18259989270715816071 21069387 34 17060044978552768773 22182313 1 18189885590804014577 23402539 116 18040716944476288222 23557571 272 18411702093246796016 23559900 14 18408881811904365656 23566358 2 18189052169174010756 2748010 2 18118105082428626153 474 4 14273749438327456404 4921388 177 18334867094925708447 7097593 13 13757811256251162412 77492 1 17168145590278019752 84936 182 7924541469497781542 9709674 26 18265887150124746449 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 400.8 9.15 2.22 1.66 4.34 0.21 -0.29 -4.02 -2.99 -2.08 0.07 0.38 -0.15 1.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 856.694 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 224.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 1.49 10 -0.15 11 0.08 12 0.08 13 -0.15 14 0.4 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.15 3 -0.53 33 0.5 4 -0.68 5 -0.57 6 -0.65 7 -0.65 8 -0.01 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 4 6 7 anion 6 15 16 17 18 19 20 rings 6 8 9 10 11 12 13 rings 21 0 0 0 0 0 0 0 1 4