46948469 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 36 37 38 39 40 41 8 8 7 7 6 6 6 6 6 6 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 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 11 11 12 12 14 15 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 25 6 10 13 13 15 32 18 24 6 7 9 8 10 11 12 13 14 26 27 17 18 14 28 29 16 30 31 19 20 21 33 34 22 35 23 36 24 37 25 38 25 39 40 41 1 1 2 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 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 33 34 35 36 37 38 39 40 41 0.124 -2.7074 -2.2642 5.5868 1.8138 0.4437 2.3484 -0.4566 2.3357 1.2838 3.6962 0.084 -1.8781 1.4546 -3.6388 -4.2538 4.4203 4.3195 -4.173 -4.9061 5.7269 -4.7445 -5.4776 6.2592 -5.3969 3.3982 1.1831 -0.5607 1.8457 -4.2171 -3.6502 -1.5515 3.982 3.8139 -3.6656 -4.9802 6.3099 -4.6812 -5.9862 7.274 -5.842 0.4186 -2.5138 -0.7261 1.8659 -1.0067 -0.8802 0.3002 -1.9426 -2.2809 1.1251 0.7749 -3.2004 -1.7608 -3.3692 -0.4341 0.5521 0.6261 1.3961 1.9193 0.1008 1.0965 2.8353 1.0167 1.7035 2.384 -2.4313 2.1847 -4.0751 -4.3599 -1.3654 -0.0407 -0.1446 0.1492 1.5412 2.2834 -0.9612 0.9921 3.8999 0.6654 2.0875 3.0971 0.3915 -0.2525 1.1563 1.0103 -0.0738 0.1306 0.0744 0.0726 -0.3575 0.3551 -0.0291 -0.2109 0.293 -0.4224 1.4941 0.5436 -1.2069 1.0412 0.8078 -0.6037 -1.2773 -0.0754 -1.4869 -0.1512 -1.2228 -0.5234 0.5448 -0.2677 -0.6398 1.5055 2.517 1.5864 -2.0801 1.9917 1.6972 -0.821 -2.1851 0.1299 -2.38 -0.1547 -1.9104 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CC607500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 62.9454 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 18408604785749032103 10591671 39 18335142046395651191 10928967 22 11311762965545292709 12107698 1 17532379849555111209 12293681 160 17917714599587451922 12403259 118 17822858700645939588 12403259 415 18189067408514100635 12422481 6 17385723582395542900 12769317 202 18272365360818942168 12969540 114 18131070450169759372 13540713 4 18264509341876005347 13673619 4 11743834785952799803 14466204 15 18410007771276495592 14790565 3 18263933309647002412 14848178 96 18411702045564104289 14931854 50 18201709627596823205 1601671 61 18260270763289523812 167882 2 18339362937810935587 17780758 139 11169909481619403805 17980427 23 17386010619101544884 18608769 82 18339083804519582419 193927 3 9007061261779118890 21033648 144 18412270510809642319 21033648 29 17314236558290121317 21279426 13 18272100392060945918 21859007 373 18410000040979317544 22182313 1 18196117562216885254 22393880 68 17988917907540071311 23559900 14 18126284147126754930 23569914 152 17196869072948922420 2748736 6 18408317796129759140 2838139 119 18411975853902976096 3459 39 18342727551203345960 4015057 19 16630248125111995472 4058900 60 18188218619496698194 445580 182 12613025064343640543 5104073 3 18261119517593975243 5372103 7 17242427488329487709 5385378 56 18340783549857230387 53917941 68 18200868599431706798 6086070 43 17988915708996597760 7288768 16 18113336397546197843 7495541 125 10303806584117643090 7918774 8 8430322367699815104 7970288 3 9439415622385162436 9981440 41 18334296478925422803 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 14.52 3.54 1.19 1.22 2.16 0.06 -14.82 2.89 -0.54 0.39 -0.47 -0.41 1.12 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1099.493 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 36 33 28 40 8 39 35 19 30 21 25 23 38 31 12 9 26 6 11 2 32 27 24 34 18 15 29 5 22 16 20 4 37 14 10 3 7 17 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.28 10 -0.01 11 0.05 12 -0.15 13 0.54 14 -0.15 15 0.44 16 -0.14 17 -0.15 18 0.16 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.73 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 6 0.14 7 -0.05 8 0.09 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 5 1 5 6 7 10 rings 6 16 19 20 22 23 25 rings 6 4 11 17 18 21 24 rings 6 5 6 8 9 12 14 rings 25 0 0 0 0 0 0 0 1 2