5372015 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 8 8 7 7 7 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 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 15 15 16 17 18 18 18 19 20 20 20 16 19 5 6 26 7 19 29 9 10 11 12 13 14 15 18 14 16 12 21 13 22 23 24 25 17 27 17 28 30 31 32 20 33 34 35 2 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 5 -1 3 9 16 14 2 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 -3.5726 5.7134 -0.7032 4.7292 -1.5937 0.6596 3.3743 -4.3934 -2.7726 1.5756 1.1109 2.9297 2.465 -3.1367 -5.4157 -3.8437 -5.1932 -4.8188 5.7812 7.1045 1.2412 0.4312 3.5726 2.7981 -2.4071 -0.9521 -6.4108 -5.9742 4.9737 -5.1827 -3.9951 -5.6213 7.3345 7.8969 7.0604 2.5642 -1.5092 -0.2269 0.5682 0.7669 -0.0273 0.3696 -1.4113 0.3464 -1.0659 1.2112 -0.8679 1.4092 -1.0798 -0.4064 1.3797 0.9072 -2.8398 -0.3472 0.2592 -2.0354 2.0433 -1.7192 2.3788 -1.8686 -1.0721 -0.7505 1.6388 1.4977 -3.0153 -3.5391 -3.0882 1.1027 -0.4888 0.6043 -0.1115 -0.155 -0.7119 0.3681 -0.5309 -0.441 0.1 0.2706 -0.2158 -0.635 0.0254 -0.365 0.2952 -0.0623 0.487 0.0101 0.3736 0.4395 0.2323 0.6268 -0.9963 0.1893 -0.5399 0.6569 -0.1924 -1.2123 0.7547 0.5402 0.7037 1.4577 0.2591 -0.2636 -0.03 0.5361 1.6636 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051F86F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.5645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18272079539973469112 10319926 262 18340475725197831305 11315181 36 18186802504349006773 12107183 9 17686614645730386569 12236239 1 17313107457703910117 12507557 5 17917993888552532361 12596602 18 18413105065883485578 12670543 26 8646498435795525744 13288520 33 18259984890276416109 13668630 136 14779270812882371609 13675066 3 18059851775056464076 14251732 16 18337390547674479136 14341114 176 18410298016433889137 14844126 61 18335706109052220443 14849402 71 18265053720828805232 14933364 13 18342458149669996952 15348495 7 18272365425422487994 15716309 27 17749107786013723272 17093844 174 18114176437145882857 17844677 252 18410580599760322280 18222031 100 16950555627648708980 18927931 339 18335988636110762647 19433438 28 18342735247336535433 19489759 90 18260829297963446937 21033648 29 17345737625600482417 21065198 57 18411984641933493493 21267235 1 18409736170197125759 220451 1 17967817111456775450 23402539 116 18040149621687016533 23522609 53 17823443538312566308 23559900 14 18410848889445760833 26918003 58 18343866619442948793 3545911 37 18342739594149361325 4073 2 18261117382900529914 4214541 1 18410293597292304149 4463277 17 18342174467175035124 465052 167 18412265034953154422 5104073 3 18342455945671045992 67856867 119 18188495794847207333 7495541 125 18337111262930759212 9709674 26 18342465807596874479 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 384.91 16.47 2.03 0.74 13.98 0.32 0 3.23 -3.85 -2.97 -0.12 0.06 0.05 0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 815.433 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 213.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 12 5 10 4 2 3 8 6 9 11 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 -0.15 16 0.56 17 -0.14 18 0.14 19 0.57 2 -0.57 20 0.06 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.37 3 -0.46 4 -0.55 5 -0.49 6 0.1 7 0.12 8 -0.14 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 6 7 10 11 12 13 rings 6 8 9 14 15 16 17 rings 20 0 0 0 1 1 0 0 1 2