51398092 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 8 8 8 8 8 8 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 24 24 24 25 25 27 27 28 29 29 29 11 52 14 55 23 27 28 26 28 8 11 12 18 9 15 30 10 17 31 13 14 32 16 23 14 33 34 19 21 22 35 16 36 37 38 39 20 40 41 42 43 44 20 25 45 46 24 47 48 49 50 51 27 26 53 54 26 56 57 58 29 59 60 61 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 11 12 18 1 1 8 7 9 15 30 1 1 9 8 17 10 31 2 1 10 9 13 14 32 1 1 11 1 7 16 23 1 1 13 10 21 19 22 2 1 14 2 12 10 35 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 1.7848 -1.3642 3.2349 5.7042 -7.3269 7.2132 0.8618 -0.0762 -1.0931 -1.8507 2.0651 0.1925 -3.124 -0.7916 0.8967 2.278 -2.0854 1.3132 -3.9363 -3.1576 -4.0291 -2.7755 3.3031 -5.4384 -5.2734 -6.11 4.6241 6.9599 8.001 -0.6366 -0.5128 -2.288 0.9451 -0.3226 -0.2291 0.5819 0.9533 2.6937 2.9282 -1.5702 -2.5652 1.9136 0.4406 1.892 -3.8128 -2.7187 -3.5845 -4.111 -3.6548 -2.028 -2.4062 2.4858 -6.0246 -5.4386 -0.6404 -5.7995 4.7059 4.6791 7.8916 8.9954 7.905 0.0805 -2.6768 -1.6264 -0.6241 -0.1589 1.02 -0.0249 1.2031 1.1043 -0.2526 0.3271 -1.3749 -0.4169 -1.3797 2.3949 1.8241 2.2803 -0.0823 0.8889 2.1667 -1.5628 -0.763 -0.4711 -1.5879 0.9587 -0.2579 0.2254 -0.1029 -1.1109 1.3819 1.1946 -0.2519 -2.1489 -1.7504 -1.2543 3.0801 2.9863 2.3264 2.0493 3.2395 2.3121 -0.9695 -0.1285 0.7963 3.044 2.2011 -2.5437 -1.4655 -0.6934 -0.0923 -1.7889 0.4835 -2.3512 -1.8334 -3.3176 1.9077 1.1101 0.5007 -1.3728 -0.6814 -1.999 1.6341 0.9249 -0.4451 -0.1041 0.1569 0.4939 -0.6554 -0.4707 0.6991 0.7884 0.2643 -0.3321 -0.1604 0.833 -0.2788 0.0539 0.7266 -2.143 -0.1738 -0.3422 0.3997 -1.6208 -0.028 -0.1754 -0.0556 0.0152 0.2199 0.0791 -0.3037 -1.3933 1.6288 1.8012 -0.1439 -1.2226 1.7648 0.5138 -1.2007 0.9346 -0.7979 0.6149 1.7145 -2.3647 -2.806 -2.444 -0.2709 -1.3451 0.2056 1.4911 -2.2727 -2.046 -1.7126 2.1738 0.3486 -1.242 1.029 -0.055 -0.4143 1.2784 -1.359 -0.152 0.3257 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 031045CC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.9645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.997 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18201145638566777936 10076449 9 17385443228384041214 10165383 225 10809341140017009629 10906281 52 18269577020832066556 11315181 36 17894918446810564368 11524674 6 16200429182464592278 11578080 2 14332028979196111609 12011746 2 18411698777384044784 12107698 1 18341611533784447501 12166972 35 17822012042301542413 12236239 1 17603864472990143192 12516196 113 18411698786174640896 12788726 201 18341045203465067521 13288520 33 18410011039894073189 13533116 47 18335130948274499130 14251764 18 18333448742332450450 15183329 4 18259984856085723490 15849732 13 17894349981718332158 16087824 20 18338517414619779213 17349148 13 18407759248337883261 17492 89 17975978979527980379 18608769 82 18409168848431708227 18681886 176 18409441522809127585 21033648 29 17489289863675405257 21236236 1 18412826854813127648 21267235 1 18409171021642552553 22224240 67 16343980312775523254 23402539 116 18412541028986898127 23559900 14 18339636866624955592 3004659 81 18187080680479792696 335352 9 18408602578684299271 3383291 50 18334295413415220490 34797466 226 17275389820227376668 350125 39 18342175587539273600 4073 2 18114748239327718482 484989 97 17969788677988276611 5104073 3 18129942252302537130 59755656 215 18411420592057371110 59755656 520 18040430023159955555 6138700 20 18408604751294367531 6328613 192 18041566939778790188 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 16.38 2.16 1.1 18.88 0.41 -0.31 -3.62 0.38 -1.08 0.22 0 -0.13 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1200.158 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 307.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 15 7 38 9 36 4 12 34 30 11 26 37 19 28 3 29 20 32 17 10 5 8 25 35 24 33 13 14 6 18 16 2 21 27 31 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 7 0 0 0 0 0 1 10