60193900 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 65 66 8 8 8 7 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 1 1 1 2 3 3 4 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 13 14 14 14 15 15 17 17 17 18 18 19 19 20 21 21 23 23 24 24 24 25 25 26 26 28 28 29 29 30 30 31 31 31 32 32 33 33 34 21 58 22 27 31 9 14 15 10 11 22 16 20 24 22 28 57 9 10 11 12 35 36 37 38 39 40 16 19 15 17 18 41 16 21 42 43 44 18 47 48 45 46 20 23 25 49 50 26 51 52 53 54 27 55 27 56 29 30 32 59 33 60 61 62 63 34 64 34 65 66 1 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 1 2 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 2 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 14 4 21 16 42 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 62 63 64 65 66 4.9848 -3.1542 0.8401 2.6571 -1.5875 3.069 -3.7975 0.4007 1.2543 -0.9707 -0.3593 1.2235 4.1157 3.4083 2.7545 2.584 4.4047 5.0149 0.8472 2.0324 3.8672 -2.8861 -0.3586 4.4592 2.062 -0.3412 0.8517 -5.1979 -5.9577 -5.8184 2.0936 -7.3383 -7.1988 -7.9588 1.2647 0.775 -1.1909 -1.2317 -0.3143 -0.1862 4.559 4.3111 2.4608 2.0598 6.0747 4.6475 3.6229 5.0561 4.1857 3.0927 -1.3027 4.6938 5.1163 4.6004 3.0167 -1.2752 -3.426 5.2748 -5.4866 -5.3008 1.8989 2.5332 2.7811 -7.93 -7.6834 -9.0336 -1.9365 -1.3525 5.5738 -2.3608 -1.2247 1.3622 -0.8151 -1.1742 -2.3185 -1.0408 -1.53 0.1462 -3.2983 -1.1085 -2.7703 0.0961 -3.7927 -2.5089 1.476 2.224 -1.0837 -1.1453 2.1414 1.7657 3.5999 3.5169 4.2336 -0.6504 -0.3159 -0.8224 6.2517 -0.1532 -0.6599 -0.3252 -2.2143 -3.2907 -0.0759 -1.8429 -2.5759 -0.8798 -3.8682 -1.0973 -1.9678 -3.6011 -2.5055 -1.5851 -3.7294 -4.6516 -0.0807 -1.4019 1.6073 2.2027 0.9142 2.5015 4.1088 4.0242 -0.6744 -1.9046 -0.1788 -1.0812 7.3059 6.2157 5.8856 0.1073 -0.7935 -0.1986 -2.4579 1.7648 0.706 -0.6045 0.1175 -0.3893 -0.4195 -0.477 -1.082 -1.1815 0.8257 -0.3784 1.1136 -0.8756 0.7956 -0.5587 2.5006 2.0195 -0.0719 -0.0916 -2.3383 0.5815 0.2304 -0.3896 0.1661 0.49 0.4566 -0.3013 -1.4221 0.936 0.657 -1.3057 1.0525 -0.0683 -2.1743 -0.9061 -1.6459 -1.8796 1.1436 1.6882 0.3049 -0.2551 1.4834 0.9742 1.7957 2.449 3.2475 2.6054 -2.6428 -3.0427 0.2654 0.5848 -0.5657 -1.186 0.1292 0.719 -1.3547 -3.3855 -2.3921 1.8486 0.8805 -0.3457 1.4271 -2.1783 2.0154 0.0224 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C6C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.5322 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.076 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 18341041978751164360 10411042 1 18269562645745338758 10439779 11 18343579659767219025 10675989 125 18126853917599233049 11136131 41 18194107741013748489 11456790 92 18115313264024325857 11720765 8 18409156710748725841 12293681 160 17975731508265866556 12788726 201 18191599553385550578 13140716 1 17905604759282474488 13540713 5 17682697129621205526 13583140 156 18192162700992071467 13636023 51 17458351857138724599 13835254 42 18122897634576135778 13878862 14 18337372929982349805 14400156 260 18267040365818396336 15081414 286 18271254909772488365 15082195 135 17985816267533662159 15183329 4 18413112732643195159 15420108 30 17629463457891329510 15439362 3 17837214049493328324 15483637 11 18267871571562351517 17980427 26 18051112985255655422 19301679 30 18050279272217858170 19302320 297 18127435375594868401 21033648 29 17676758877962440717 21344244 78 18264754498777676746 22122407 14 18270699631886029689 23559900 14 18341336690632958763 24771293 8 18060411435085970874 376196 1 17695349570187378684 3882209 13 18266727013778946857 4058900 60 17832417979329162908 6086070 43 18409456911841064123 6697151 62 18411407419861665879 70251023 43 18128552483107452774 9896288 288 17617642273116016890 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 15.06 6.37 1.75 37.73 12.17 0.15 -10.73 0.25 -10.83 -3.4 -1.79 -1.74 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1445.953 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 361.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 4 20 22 18 21 23 17 12 27 13 25 7 3 5 6 15 14 11 26 10 19 8 24 9 16 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 48 1 -0.68 10 0.22 11 0.22 12 -0.16 13 -0.19 14 0.45 15 0.37 16 -0.33 17 -0.2 18 -0.2 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 4 -0.81 41 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.51 51 0.15 55 0.15 56 0.15 57 0.37 58 0.4 59 0.15 6 0.05 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.16 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 5 8 10 11 rings 5 6 12 16 19 20 rings 6 19 20 23 25 26 27 rings 6 28 29 30 32 33 34 rings 6 4 8 9 12 14 16 rings 34 1 1 0 0 0 0 0 1 2