104880 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 41 42 43 8 8 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 19 20 20 11 21 4 5 10 22 7 11 13 6 14 23 8 9 24 8 25 26 27 28 15 16 18 12 29 30 12 31 32 33 34 35 17 36 17 19 37 38 39 40 20 41 21 42 21 43 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 3 4 10 5 22 2 1 4 3 11 7 13 2 1 5 3 6 14 23 1 1 6 5 9 8 24 2 1 9 6 15 16 18 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 41 42 43 4.8374 -5.5285 1.9778 2.7545 0.6373 -0.2228 1.9546 0.5298 -1.683 3.009 4.0464 4.2574 3.1287 -0.1023 -2.284 -1.7091 -1.4281 -2.5317 -3.5214 -3.7543 -4.3676 1.7481 0.8266 -0.3158 1.8892 2.4636 0.5789 -0.0135 2.7083 3.1977 4.2883 5.1734 3.7231 2.2556 3.7427 0.4613 -1.2588 -2.7384 -1.1797 -1.8868 -2.153 -3.9324 -4.3315 -1.0859 0.0044 0.7089 -0.5877 0.7486 -0.4545 -1.7746 -1.7991 -0.3927 1.8153 -0.2569 1.2449 -0.7949 2.0531 0.9522 -0.4733 2.1269 -1.5567 1.0752 -1.4413 -0.1118 0.7184 0.6263 -0.3295 -1.7256 -2.719 -2.0623 -2.609 2.7617 2.0061 1.5309 1.5458 -1.7097 -0.8936 0.0211 2.9783 -1.4037 -0.4441 0.3568 3.105 -2.5639 2.0336 -2.3138 1.0582 1.0288 0.2342 -0.0965 -0.5065 0.025 0.4333 -0.1581 -0.5463 0.0325 0.6281 0.7233 -1.577 -0.3661 -0.1026 -2.0917 -0.183 -0.0601 0.4042 0.4691 0.651 1.3142 -1.5788 1.118 1.5282 0.2053 -1.2197 0.3401 0.4924 -1.0294 1.7786 0.2107 -1.6918 -2.2271 -1.9727 -0.4432 -2.4555 -2.473 -2.5702 -0.0645 -0.2147 0.706 0.7522 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000199B000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.0436 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.548 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18335139808100550517 10967382 1 18410012143304873476 11132069 177 18410295817631900277 11578080 2 17386829729590140084 11796584 16 15864069888552229825 12236239 1 17989483044101247247 12251169 10 18412547613213954249 12403814 3 18273206504662903093 12553582 1 18408604755620847101 12633257 1 18334863826782774075 13140716 1 18338234993451563835 13214271 11 18412258437376660839 13221675 6 18412826850159262991 13224815 77 18411696603819343804 13675066 3 18131631179593394594 14178342 30 18192707843926375784 14223421 5 18265051344887918541 14341114 176 18408604747463409690 14341114 328 18410859888244738376 14787075 74 18269273632890000881 14790565 3 17831590042784411156 15163728 17 15194187954237575377 15196674 1 18409728486484828521 15209289 33 18186802461151511762 15209294 21 18060423525455774081 15536298 74 18343871017072741460 16945 1 18266739086688941676 17349148 13 17240483589703305466 1813 80 17240489117257611333 18186145 218 18409163316502774782 19050596 39 18410572898567053306 19141452 34 18202284727685410751 200 152 18340753945117020919 20261772 1 18342457053714676282 20510252 161 18201722795465288865 21267235 1 18408612443570355595 21421861 104 18042681711124701986 21637258 2 15864356908743169603 22182313 1 18198342853444343340 22854114 59 18410577292540026345 23184049 59 18341898510629737829 23402539 116 18341038700916008486 23559900 14 18268710507054040302 26918003 58 17894912936441435419 2748010 2 18411129221512687140 2838139 119 14547345203540127929 296302 2 14620791608837572550 3286 77 18040714753768615132 335352 9 18337388223479876892 34934 24 18411131429531805469 350125 39 18410012139748884712 5104073 3 18411699919444432835 7097593 13 17537708898277537899 9709674 26 18341329985566303326 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 420.43 9.08 2.08 1.15 1.36 0.38 0.49 -0.63 -3.44 -0.27 -0.02 -0.02 -0.23 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 921.226 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 226.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.57 11 0.45 12 0.06 14 -0.29 15 -0.14 17 -0.15 18 -0.29 19 -0.14 2 -0.57 20 -0.14 21 0.54 36 0.15 4 0.06 40 0.15 41 0.15 42 0.15 43 0.15 5 0.14 9 0.28 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 5 3 4 10 11 12 rings 6 3 4 5 6 7 8 rings 6 5 6 9 14 15 17 rings 6 9 15 18 19 20 21 rings 21 5 5 0 0 0 0 0 1 2