16063768 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 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 9 9 9 9 9 9 9 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 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 1 1 2 3 4 5 6 7 8 8 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 27 27 28 28 28 28 30 30 31 31 31 32 32 33 33 34 34 34 35 35 35 36 36 37 37 38 38 39 39 39 40 40 42 42 43 43 44 41 45 45 45 46 46 46 21 62 29 14 15 17 18 20 22 22 26 25 29 31 16 18 47 20 21 48 19 49 50 19 51 52 53 54 55 56 57 58 59 60 23 24 61 25 27 26 63 30 33 29 32 34 35 36 39 64 65 66 37 38 40 67 68 69 70 71 72 73 41 76 42 74 43 75 77 78 79 41 80 44 46 44 45 81 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 14 10 16 18 47 1 1 15 10 20 21 48 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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 -2.4447 -6.1154 -6.0466 -7.5745 -3.71 -5.803 -4.2641 6.5897 -0.5416 7.6013 4.7975 3.0632 -0.5769 6.9178 6.7579 8.0154 8.8852 5.6661 9.2864 5.4432 7.4543 3.4355 2.5488 1.1924 0.7704 1.7368 0.2448 -2.6974 -1.1982 -0.3132 -1.3827 -3.6521 -0.1058 -3.0684 -2.8439 -1.2218 -3.6818 -4.4897 0.0394 -1.0144 -1.5723 -4.5494 -5.3574 -5.3872 -6.2521 -4.5814 6.6446 6.4962 8.0894 7.8575 9.6368 8.7877 5.9168 5.1527 9.6627 10.071 4.7714 5.641 7.6858 8.381 2.8917 7.0454 1.477 -1.9296 -0.7045 -2.0515 0.3309 -4.1336 -2.5009 -2.8505 -3.793 -2.8364 -2.0438 -3.0166 -4.4949 -1.6651 -0.4872 -0.2422 1.1109 -1.285 -6.063 -4.3543 0.6801 -1.4007 -0.0835 -0.5464 -0.9993 -2.3011 -3.1073 2.9622 -0.0314 0.3657 1.9286 1.4946 0.773 -1.1547 1.7403 -0.3801 1.4186 0.8946 -0.6009 -2.037 0.6515 -0.4075 -0.1384 1.1629 2.1517 -1.2305 2.842 2.4384 -1.5776 0.8714 1.6471 -1.9385 3.7939 3.6921 -2.6328 0.8979 1.3098 -0.8426 -2.9937 -3.3409 -0.1883 0.2236 -0.5255 -0.1376 -0.9895 0.1486 -1.777 2.5844 2.1458 -0.6486 -1.2089 2.1378 1.9664 0.6553 1.441 -1.4396 -0.1002 -1.4769 -2.4663 -1.416 -3.6538 3.1865 1.6001 0.4041 0.1196 -1.6963 4.0567 4.7313 3.3685 4.2447 3.1729 4.4416 1.1412 1.8785 -2.9183 -1.2513 0.2122 -0.9221 -3.5475 -1.3729 -0.0116 -3.0832 -2.4752 -1.663 3.5902 3.2474 2.4315 -1.8468 1.0364 -0.0635 -0.1736 -0.565 -0.766 0.9544 -0.4803 1.3623 0.5406 0.3772 1.2846 -1.0783 -1.5208 -0.3243 -0.2145 -0.3614 -0.6099 -0.7019 -0.2509 -0.0354 0.1253 0.9795 -1.8603 0.0894 -1.4004 1.1378 -1.3202 1.0603 1.2657 -0.9736 2.2328 -1.3194 -0.0891 1.3788 -0.8605 0.3158 -1.9974 2.6364 1.8186 0.3878 0.6655 2.3666 -0.208 1.253 -0.4132 1.1775 2.285 0.7496 -1.2927 -2.0358 -2.4334 -1.1277 -0.0011 -2.5094 -0.9046 -2.4363 -2.5805 -1.4414 -2.3665 1.1196 1.0759 2.124 -1.3034 -2.2737 -1.372 2.0893 -1.8963 2.0104 3.1026 2.1589 2.4422 -2.2135 0.4038 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F51D1800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 165.448 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.905 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 10303812120146040204 10462385 53 18059853961543212062 11007060 377 18343582923804817062 11135926 11 17967533437630856745 11136131 41 18042676205251630026 11578080 2 17487330684732263960 12082328 90 15195570100256709276 12106331 60 18334297539523654177 12156800 1 16544339038897108531 12539745 222 16371007447037719931 13383668 90 15430032171724445579 13782708 43 18200041629802196710 13811026 1 18334012812982088212 14340393 34 17703792492006604262 15328829 1 17675917703931960394 15361156 5 18262531415621364014 19301679 30 18193564587187027570 19958102 18 18341336617412812718 23569943 247 17771631153187744510 3383291 50 18335425677319669122 3504750 166 18269273646229349758 4403749 210 18335697213610414956 57527452 28 18059570326646071479 6009941 240 16950277420941676483 6376802 137 17561366196814297497 6691757 9 18131071580047280218 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 864.08 22.32 3.91 2.45 43.83 0.46 -1.07 0.62 0.03 -2.37 0.31 -4.59 0.9 3.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1879.363 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 475.4 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 14 32 24 5 26 4 11 21 20 31 2 28 19 12 30 15 22 6 25 29 9 10 17 16 23 8 7 13 3 18 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.19 10 -0.81 11 -0.84 12 -0.62 13 -0.48 14 0.27 15 0.27 17 0.27 18 0.37 2 -0.34 20 0.37 21 0.28 22 0.41 23 -0.15 25 0.12 26 0.16 28 0.2 29 0.57 3 -0.34 30 -0.14 31 0.3 32 -0.14 33 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 42 -0.14 43 -0.14 44 -0.15 45 1.16 46 1.16 5 -0.34 6 -0.34 61 0.15 62 0.4 63 0.15 67 0.15 7 -0.34 74 0.15 75 0.15 76 0.15 8 -0.68 80 0.15 81 0.15 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 10 cation 1 8 acceptor 1 8 donor 1 9 acceptor 3 11 12 22 cation 3 28 34 35 hydrophobe 5 10 14 16 17 19 rings 6 10 11 14 15 18 20 rings 6 12 22 23 24 25 26 rings 6 27 30 33 36 40 41 rings 6 32 37 38 42 43 44 rings 46 2 2 0 0 0 0 0 1 1