10267 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 12 15 15 16 16 17 17 18 18 19 19 20 20 7 9 10 13 8 11 12 14 15 18 15 28 16 29 17 30 19 20 31 32 33 34 16 19 17 21 18 22 20 23 24 25 26 27 1 1 1 2 1 1 1 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 15 3 4 16 19 1 1 16 5 17 15 21 2 1 17 6 16 18 22 1 1 18 3 17 20 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 -4.591 4.6569 0.4061 -0.727 -1.769 0.8123 -3.1863 3.1966 -4.3451 -4.5757 4.4818 5.5527 -5.8048 5.1999 -0.8172 -0.9081 0.5388 1.2573 -1.9919 2.6137 -1.2527 0.8181 1.3813 -1.8742 -2.0382 2.4978 3.2663 -0.4775 -1.6717 0.5479 -5.092 -5.3744 5.2291 6.519 -0.8892 -1.0668 -0.3352 -0.0276 2.321 3.1858 -0.1908 -0.5855 -2.4556 -0.8308 -1.2063 0.2698 -0.2865 -2.2814 0.1106 1.5893 2.0155 0.8093 -0.7017 0.5558 1.7248 2.2114 0.9046 -1.751 -0.659 0.3587 1.4232 0.8223 3.2615 3.0303 -3.0833 -1.1161 -1.5562 0.2156 -0.1006 -0.0399 -0.3594 1.6738 0.7415 -0.7275 0.2996 -0.5457 0.2173 -1.7166 1.5617 -0.2011 0.544 -0.7342 0.2548 -0.1082 0.0204 -0.5737 -0.2672 0.0611 -1.1415 1.0611 -1.6596 0.0242 -1.3605 1.132 -0.0771 2.0705 0.5144 -1.65 0.116 -2.2093 2.092 -0.0415 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000281B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -19.5896 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 81.332 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10447042 23 18260258647439976254 11045977 3 15339113580424012014 11265709 11 18411140233682304604 12403259 118 13110959825240725571 12633257 1 15697998578071342843 12916754 54 18269559351995707964 13134695 92 18129095792033179525 13533116 47 18342458128142575394 13583140 156 15625943058681739872 13740256 8 18336267954518050863 13862211 1 18410851062161330735 14123255 52 9223235134867356310 15042514 8 18268153050015812757 15342168 16 11599715199503398586 15342816 4 18260832566802980222 1813 80 18408038524444533740 18186145 218 17749944596272904845 18222031 100 18341889706010123606 187816 3 17748829617755681227 19784866 140 18040994025464091475 200 152 18409166606062633869 204376 136 9799692610269008053 20645477 56 10015575104523521426 20645477 70 18261957469517670326 20671657 53 18335987548956600653 21267235 1 18410584971720219742 22079108 93 14117790328018915078 221490 88 18045790254014175491 23175994 123 18187369843801137709 23402539 116 18411980235054305341 23557571 272 18129952156660619052 23559900 14 18336825411070994920 25147074 1 18266481891258073716 2838139 119 8214147334759404234 2871803 45 18260267417699839138 2916195 48 7853562492425441934 293599 30 8646769997397035878 3004659 81 18040437689945227542 3009799 131 18335689547087984453 314194 84 18342739662710706158 465052 167 18341339971413031598 5104073 3 18129110098938079691 5283173 99 17967802809026295948 8863177 126 17679318600776856779 9971528 1 18340199795124502625 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 348.86 11.83 2.42 1.04 1.38 1.16 0.12 -9.21 -0.5 0.36 -0.23 -0.13 -0.17 -0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 675.356 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 24 25 7 4 17 1 11 18 22 21 5 12 14 16 13 8 23 10 19 26 20 9 15 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 1.51 10 -0.77 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 0.56 16 0.28 17 0.28 18 0.28 19 0.28 2 1.51 20 0.28 28 0.4 29 0.4 3 -0.56 30 0.4 31 0.5 32 0.5 33 0.5 34 0.5 4 -0.68 5 -0.68 6 -0.68 7 -0.55 8 -0.55 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 16 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 9 acceptor 4 1 9 10 13 anion 4 2 11 12 14 anion 5 3 15 16 17 18 rings 20 4 4 0 0 0 0 0 1 1