6034 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 8 8 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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 10 10 11 12 12 12 14 14 14 15 16 16 16 17 17 17 6 12 13 17 13 15 8 15 23 7 9 10 13 9 11 18 11 19 20 14 21 22 24 25 26 16 27 28 29 30 31 32 1 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 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 29 30 31 32 -0.9226 -3.2555 -3.2309 3.7498 2.9748 -0.3762 -1.1847 1.5882 1.0102 -0.6067 0.7798 -0.6603 -2.6341 -1.8229 3.9403 5.3379 -4.6871 1.5856 -1.2075 1.217 -0.5304 0.2574 3.3183 -1.6492 -1.9757 -2.7509 5.45 6.0654 5.5308 -5.0553 -5.0687 -5.0319 1.7212 -1.4985 0.3146 1.2048 -1.0051 0.4895 -0.6409 -0.8836 0.3682 -1.8927 -2.0141 2.7185 -0.5362 3.6873 0.0062 -0.5388 -1.5004 1.276 -2.7947 -2.9962 2.2678 3.2528 -1.9509 4.4749 4.1498 3.1638 -0.9918 0.2708 -1.2905 -1.6671 -0.556 -2.3181 -0.4917 0.4859 -0.9321 -0.1604 0.1116 -0.2858 -0.1673 0.0182 -0.1929 0.0437 0.1365 0.4931 -0.2611 0.5356 0.019 0.1738 0.4741 -0.306 0.1263 0.2981 1.4849 0.2243 0.266 1.2741 -0.4451 0.7884 1.1629 0.0688 -0.5968 -0.5425 0.8735 1.1125 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000179200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 55.9161 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.378 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18336828714037917547 12032990 46 18336549407766782455 12390115 104 18128551379200630576 12954195 1 18198919024035010734 13027679 85 18339078306502247581 13140716 1 18193555795050999058 13862211 1 18337386136121132510 14614273 12 18043241345194448525 14787075 74 18115590498850586291 15196674 1 18335700567952765396 16945 1 18411422765189302183 193761 8 17978792311512410271 20510252 161 18341612594704348552 20671657 1 17836933661152853665 21029758 11 18338793528748368879 21041028 32 18339931514804173089 21061003 4 18339922727211115865 21267235 1 18334864938994894858 21339142 126 18272082803505145974 21501502 16 18050279276364086290 22182937 141 18127697024042483240 2297311 6 18340780290536039766 23402539 116 18272363200292273031 23557571 272 18411145722687400078 23558518 356 18191036598904813010 23559900 14 18337665314028571214 25610 137 18409449197757202286 2748010 2 18123457534579997823 283562 15 18409728435024472291 3250762 1 17767981839186310295 3312278 4 18334572413225113007 5104073 3 18267294340968414962 537710 114 18262244446532129788 68521 5 18411421691642604925 7364860 26 17907579482081304185 81228 2 18190197710218946673 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 321.39 7.96 3.06 0.72 5.93 3.38 -0.01 -2.62 0.65 -2.68 0.67 -0.27 0.07 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 659.739 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 10 11 2 12 5 14 7 8 9 15 17 13 6 4 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 -0.15 11 -0.15 12 0.28 13 0.63 15 0.57 16 0.06 17 0.28 18 0.15 19 0.15 2 -0.43 20 0.15 23 0.37 3 -0.57 4 -0.57 5 -0.55 6 0.08 7 0.09 8 0.12 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 6 7 8 9 10 11 rings 17 0 0 0 0 0 0 0 1 3