60193984 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 62 63 64 9 8 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 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 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 13 13 13 15 15 16 16 16 16 17 17 17 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 29 29 30 30 31 32 32 33 34 34 34 31 18 20 57 28 34 9 10 17 11 13 18 14 19 45 9 10 11 12 35 36 37 38 39 40 14 15 14 20 41 19 24 18 21 22 42 25 43 44 26 46 47 23 48 49 23 50 51 52 53 27 54 29 30 28 55 28 56 31 58 32 59 33 33 60 61 62 63 64 1 2 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 13 6 14 20 41 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -6.146 3.5538 4.8532 1.934 -1.8611 2.0146 3.2098 0.1133 -0.5689 -1.3105 0.643 1.171 3.0587 2.4835 1.0846 1.3139 -2.8363 2.3958 2.3847 3.5739 1.7717 0.7874 0.6727 0.0648 -4.1655 2.7007 0.3683 1.6666 -4.5479 -5.0143 -5.7792 -6.2455 -6.6281 3.2834 -0.2589 -0.4809 -1.5221 -1.602 0.6996 -0.035 3.8931 0.4994 -3.0041 -2.5056 4.2078 3.6872 2.9094 2.7856 1.6525 -0.1634 1.5194 0.9267 -0.2966 -0.9557 3.7317 -0.426 5.1654 -3.898 -4.7278 -6.9064 -7.5866 3.3142 3.9572 3.613 -2.0006 3.4423 0.6508 -6.0823 0.8367 2.063 -1.4566 0.5101 0.678 0.1558 1.8031 -0.6278 1.0574 -0.2994 -2.0224 4.3195 -0.0381 3.2492 -2.5217 1.2478 5.6968 5.0548 6.3145 -2.9305 0.0089 -3.8776 -4.2888 -4.7541 -1.0386 1.1005 -0.9949 1.1445 0.0969 -6.4974 1.5602 -0.1887 -0.9125 0.6256 1.6931 2.6271 1.1844 3.9297 0.2973 -1.0807 -1.5227 2.3121 0.7992 5.9916 5.8616 4.7187 5.1489 7.2606 6.4163 -2.6024 -4.1756 -4.9817 0.7871 -1.896 1.923 1.9945 0.1309 -7.581 -6.0513 -6.313 -1.7305 0.8438 -2.0658 0.626 0.6448 -0.2147 -0.3014 -0.0446 1.3389 -0.5442 -0.7046 -0.0869 -0.5432 -0.3277 0.154 0.6544 1.2721 0.4424 -0.0062 -1.9684 1.1778 -0.5955 0.2881 0.5082 0.5667 0.1438 0.6616 0.4776 -0.2712 0.7504 -0.9252 0.0963 -0.7414 0.4244 1.9094 2.0078 -0.6515 -1.4915 -1.7942 -0.4952 0.1583 1.2842 2.3056 1.3697 -0.4482 -2.2018 -2.7151 0.8831 2.252 -1.0157 -1.4064 -0.1959 0.7896 0.6679 -0.0013 0.9287 -2.9765 -0.4234 1.4006 0.2392 -1.2509 0.5788 1.1638 -0.6038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CC000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.6716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.156 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17257369073630468808 10074138 170 17189784262069316945 10411042 1 17905327329885992491 10930396 42 18339346553840043392 10940486 97 17183638593866279086 10985338 1 18128233766300228311 10985338 8 17168146801053149173 11582403 64 17535161639489889889 12202916 173 18130240328419649500 12608794 3 17904167637429399676 13140716 1 18337122207035210018 1361 2 18121776390624916077 13911987 19 18117586044326100924 14415360 78 18192989546341616524 14725015 67 18341612587006347088 15324884 4 17683262604197732425 15484559 13 18341335569150583886 15968369 26 18193531537397646939 16728300 4 17536269792951101304 18681886 176 18342171146437828602 19319366 153 18054496178893937231 19427546 62 18050282867273354233 20642791 105 16899048167616690112 20775438 99 17768244974552109476 21133410 171 16888030568050454963 22393880 68 18342463694330202223 23559900 14 18339643446889301961 23845131 108 17978501271764974113 24771293 8 18202568397675649248 283562 15 18195268650006044700 3886686 26 17980181309249406272 4015057 19 18262521386698934155 4409770 3 16968847356676343331 44280117 145 17403175899132550750 463206 1 18190750722004063707 57527358 35 15696900055140711184 6058803 2 18131067152700362867 6695519 79 17907317781614281395 6700243 42 17195745359181355806 9777508 108 17690565607715972880 9981440 41 17904759230872854177 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 659.88 10.78 9.9 1.24 21.8 6.16 0.36 -11.17 3.32 -12.01 -2.73 -0.09 0.43 -2.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1449.846 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 13 18 17 39 37 36 26 4 20 9 7 14 27 34 23 11 15 22 3 28 10 16 24 5 38 29 32 35 6 21 25 31 19 30 12 33 8 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 39 1 -0.19 10 0.21 11 0.3 12 -0.16 13 0.48 14 -0.33 16 0.05 17 0.41 18 0.58 19 -0.15 2 -0.57 20 0.28 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.68 30 -0.15 31 0.19 32 -0.15 33 -0.15 34 0.28 4 -0.36 45 0.27 5 -0.69 54 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 0.03 8 0.16 9 0.21 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 4 16 21 22 23 rings 4 5 8 9 10 rings 5 7 12 14 15 19 rings 6 15 19 24 26 27 28 rings 6 25 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings 34 1 1 0 0 0 0 0 1 1