8361 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 8 8 8 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 2 2 3 4 4 4 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 15 16 7 8 5 26 8 5 6 8 9 10 17 12 13 11 18 11 19 20 14 21 15 22 16 23 16 24 25 1 1 1 1 2 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 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 0.5798 -2.2806 0.1696 -1.6445 -2.619 -2.0118 1.9467 -0.2386 -3.9605 -3.3535 -4.3277 2.6236 2.5626 3.9877 3.9268 4.6393 -1.2795 -4.7304 -3.6402 -5.3724 2.1163 2.0079 4.5426 4.4343 5.7015 -3.0864 0.6452 -2.2579 -1.2638 0.0531 -0.9445 1.3916 0.3859 -0.281 -0.6034 1.7326 0.7351 0.9325 -0.4064 0.6728 -0.6658 -0.1261 2.1939 -1.3699 2.775 1.0009 1.5548 -0.8259 1.093 -1.288 -0.3281 -2.8002 0.3608 -0.2016 -0.9133 -0.1005 -0.0667 0.0379 0.2294 -0.2806 0.1056 0.21 0.2438 -0.838 1.1723 -0.9695 1.0408 -0.0302 0.001 0.1334 0.3142 0.3769 -1.5686 2.0057 -1.8033 1.7722 -0.1325 -0.153 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020A900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.5473 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18336549407835705114 10751810 167 18410016550210370484 12107183 9 17538835884947931672 12236239 1 18187365428759399608 12251169 10 18334855004634799245 12346177 29 17560509698778218207 12670546 56 18261104188497005284 13167823 11 18187083953350152994 13380535 76 18343582906851827391 13675066 3 18060415820295065610 13760787 19 18333453153279746138 13862211 1 18269833272315485775 13897977 58 18335426780857030621 14144814 61 18407757036435085072 15042514 8 18340208617689214911 15375358 24 17132111342713311864 15669948 3 18411416258593332663 16752209 62 18341880927028794967 17804303 29 18271806856335948521 17834072 33 17895196631494121242 1813 80 17023470720845702382 18186145 218 16877660167280215752 19026448 5 18113337522394761632 19050596 39 18113897169560550080 19422 9 18187363246668047994 200 152 17385720309482717473 20233049 118 18272651238480093784 20279233 1 16845574222994993444 20281475 54 18187637020652579882 20645477 70 15502640582280092538 21267235 1 18334585645671276859 2255824 54 17530966908467515528 22646028 1 18259700103574030096 23048698 100 17676205770982142328 23175994 123 16845577525766991105 23402539 116 18342166774814527997 23402655 69 17894910715859083676 23463225 33 18335136466784578326 23559900 14 18129391410268325918 300161 21 18260541238733449036 42 15 18335980896189019322 4214541 1 18409448076681262048 474 4 17314800817765742580 5104073 3 18335984246000033200 573450 72 18408597054697051571 58051976 100 18335423490843354318 6430166 295 18341611490597157308 69090 78 15195561308025962636 77492 1 18113898277688492500 77779 3 18260268551127820768 8272917 22 17968659302761398522 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.66 9.41 1.52 0.93 2.29 0.23 -0.04 -0.75 -0.61 -1.31 0.12 0.77 0.05 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 677.569 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 167.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 37 30 4 35 34 2 20 31 3 36 12 39 6 28 40 32 9 23 5 43 8 24 38 41 7 33 21 42 17 10 25 27 22 26 11 18 19 14 13 16 29 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.23 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.45 3 -0.57 4 0.09 5 0.08 6 -0.15 7 0.08 8 0.63 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 donor 1 3 acceptor 6 4 5 6 9 10 11 rings 6 7 12 13 14 15 16 rings 16 0 0 0 0 0 0 0 1 4