67262343 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 8 8 7 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 2 3 3 3 4 4 4 5 6 6 6 7 8 9 9 10 10 10 11 11 12 14 14 14 15 15 15 8 28 13 5 13 21 5 7 8 11 7 10 12 16 9 13 14 15 17 18 12 19 20 22 23 24 25 26 27 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 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 -0.8386 -3.6601 -1.3928 0.0852 -0.0973 2.484 1.3956 -1.1133 -2.3496 3.8679 0.9892 2.2816 -2.536 -3.6342 4.5184 1.5797 3.8533 4.4908 0.8369 3.1206 -1.4906 -4.1532 -3.5015 -4.2932 4.5896 5.5297 3.9431 -1.6606 -2.5417 1.3157 1.5878 -0.3298 1.058 0.0673 -0.811 -1.1917 -0.666 -0.471 1.9396 1.4403 0.8202 -1.4495 -0.7683 -1.8806 -1.3851 0.2416 3.0136 2.1304 2.5979 -1.2832 -2.5272 -1.1271 0.1363 -1.1603 -1.5119 -3.0493 -0.1 0.1727 0.0883 -0.0959 -0.0119 -0.2707 -0.2386 -0.0483 0.0315 -0.415 -0.0415 -0.1679 0.1008 0.0628 0.9334 -0.3175 -1.0217 -0.9701 0.0279 -0.1897 0.1413 1.0131 -0.0504 -0.751 1.5469 0.7866 1.4953 -0.0269 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0402578700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.0347 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.471 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18410005529155782755 10130415 120 18335420175434407336 10608611 8 18341049721765367929 10967382 1 18267026046370518167 11132069 177 18341895147538482668 11543360 7 15792022237089590078 11769659 78 18409165549542955020 12032990 46 18411707603188527182 12251169 10 18411696629958477570 124424 183 18260263031941806150 13140716 1 18411423925189246481 13380535 76 18341614772015618079 13690532 89 18408602573719568103 13862211 1 18339358673541491295 14144814 61 18410013247380571890 14325111 11 18411141367627536797 15196674 1 18410857684963614060 15375462 189 17968091980726182562 15442244 35 18410012169343819516 15536298 74 18342740771107647936 15775835 57 18187652362112029317 16945 1 18412835676348730708 17804303 29 18413673508910316516 1813 80 17096370523937866710 18511873 20 18334013887019343800 18522853 276 18341894112319515144 19422 9 18113624516325300422 200 152 18060128869445926119 20510252 161 18201723959068863408 20645476 183 17823441424845238798 21267235 1 18338245941386874902 21501502 16 18338802337241158764 21501925 9 18339635737353972352 232386 152 18411140255631537804 2334 1 18339365283179155029 23366157 5 17970064650826940028 23402539 116 18271233958895222582 23463225 33 18408042905516643972 23552423 10 18045786955336633492 23559900 14 18272093747899324958 2748010 2 18410857693954475429 335352 9 18338518538655388829 43471831 8 18263643978679501498 5104073 3 18411140268041939960 528886 8 18411698747071444913 53812653 166 18342455898500336088 54173680 148 18193560188459885115 69090 78 18343297059155063823 7364860 26 18198345267770383672 74978 22 18336828701126583308 8809292 202 18261961850400429035 9709674 26 18342183284194664222 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 291.97 6.76 2.07 0.69 2.49 0.03 -0.04 1.5 -0.91 -0.79 0 0.36 0.06 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 626.925 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 161.5 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 0.14 11 -0.15 12 -0.15 13 0.62 14 0.14 16 0.15 19 0.15 2 -0.57 20 0.15 21 0.37 28 0.45 3 -0.55 4 0.03 5 0.12 6 -0.14 7 -0.15 8 0.05 9 -0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 donor 6 3 4 5 8 9 13 rings 6 4 5 6 7 11 12 rings 15 0 0 0 0 0 0 0 1 15