27187078 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 42 43 44 8 8 7 7 7 6 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 4 5 5 6 6 6 7 8 9 9 10 10 11 11 12 14 14 15 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 13 19 7 19 30 11 13 32 8 12 7 8 10 9 13 14 16 15 28 12 17 18 15 29 31 33 34 35 21 36 22 37 20 23 24 22 38 39 25 40 26 41 27 42 27 43 44 2 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 1.3064 0.3038 1.1828 -0.8866 -0.1738 2.0727 2.2733 0.719 3.562 3.161 -1.8466 -1.4727 0.4148 4.6503 4.4498 3.8094 -3.148 -2.4286 0.2923 -0.7548 -4.0917 -3.7325 -1.3141 -1.1767 -2.2957 -2.1581 -2.7176 3.0218 5.6609 1.2521 5.2969 -1.1547 4.88 3.3714 3.384 -3.4344 -2.164 -5.1062 -4.4682 -0.9958 -0.7833 -2.7307 -2.4914 -3.4825 2.5148 -1.0009 -1.2834 2.7234 1.3554 0.9637 -0.4059 1.527 -0.903 1.8361 2.5194 1.8486 2.2953 -0.0308 1.3388 -2.3649 2.9943 1.6559 -1.5223 -2.5408 2.796 2.128 -3.2685 -2.7699 -4.2253 -3.7266 -4.4543 2.9071 -0.4007 -2.0377 2.0183 3.2302 -2.5969 -2.9419 -2.7044 3.5181 1.1335 3.1622 1.9731 -3.1093 -2.205 -4.7925 -3.9011 -5.1984 -2.0729 -1.791 0.3704 -1.403 0.9377 0.2171 0.3897 0.0108 0.5832 0.2377 -0.4089 0.7554 -1.2655 0.6038 0.4311 0.772 -0.5833 1.758 -0.681 -0.4054 0.4229 1.5929 -1.4557 0.9041 -1.1966 1.1634 0.113 0.1146 0.755 1.0501 0.4497 -2.2416 0.7892 -0.0495 1.7221 -1.4912 2.6741 0.2963 2.3769 -2.4826 1.7447 -2.0143 2.1823 0.3148 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 019ED78600000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 100.923 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.703 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 18343023255095952256 104564 63 18197219359035619044 114674 6 17616270087114926795 11578080 2 17631150039977148682 12156800 1 18122941786459689294 12293681 160 16534001524118709108 12422481 6 18194151606041601283 12788726 201 17761788651338899148 13134695 92 17476631452651002751 138480 1 16971110658227642595 13965767 371 17698203764559865595 140371 6 17828203526180748554 14863182 85 18050870830963326861 14866123 147 18265319621974402754 16728300 4 16596168448724451986 17138139 8 17627185145244721805 1979834 28 17977699457870213265 20028762 73 17984406452523414519 21033648 29 18123168140391437056 21041028 32 17977946009823864894 21133410 62 18117528831821443823 21133410 90 17058376027909315627 21197605 99 18411990135608284587 21344244 78 17692807503277435019 21583282 1 17751103357138099606 21641784 216 17901111033848533452 23419403 2 12000980692428550374 283562 15 18049994795453600680 3383291 50 17549821080464264718 5309563 4 17043164966357418483 6669772 16 17911233915388732950 7471813 234 17694497452585749822 81228 2 18264183946504975882 9981440 41 15977723188606451944 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.97 7.01 6.29 1.54 5.18 5.75 0.32 -2.07 -2.56 -7.85 0.96 -0.72 -0.24 -1.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1175.951 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 12 9 8 14 1 10 11 4 6 13 3 5 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.57 10 -0.15 11 0.12 12 0.18 13 0.63 14 -0.15 15 -0.15 16 0.14 17 -0.15 18 -0.15 19 0.54 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.55 30 0.37 31 0.15 32 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 0.09 7 0.12 8 0.36 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 6 11 12 17 18 21 22 rings 6 20 23 24 25 26 27 rings 6 4 5 8 11 12 13 rings 6 6 7 9 10 14 15 rings 27 0 0 0 0 0 0 0 1 10