53301253 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 8 8 8 8 8 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 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 4 5 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 11 12 14 14 16 16 16 17 17 18 18 19 19 20 20 20 21 21 22 23 24 24 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 13 27 13 15 22 31 25 32 8 15 16 8 9 11 13 10 33 12 34 35 12 17 14 19 18 15 21 20 36 37 23 38 22 39 24 40 26 41 42 25 43 23 44 25 45 28 46 47 29 48 49 30 50 51 52 53 54 55 56 57 58 59 60 61 62 63 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 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 1 1 1 1 1 1 1 7 8 11 9 13 2 1 8 6 7 10 33 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 1.8558 0.6043 1.3251 -4.7818 -1.7754 1.0406 -0.2976 0.2355 -1.5197 -1.0408 -0.6733 -2.0339 0.7499 -0.1998 0.7739 2.1281 -1.2957 -3.2903 -1.4828 3.4519 -0.5797 -3.5545 -2.5644 -1.8563 -1.4131 4.5863 2.9365 5.9062 4.08 7.0438 -5.7456 -2.6135 0.8436 -1.2237 -2.2939 1.8736 2.2211 -0.5341 -4.0048 -1.83 3.6917 3.358 -0.2232 -2.7789 -2.4896 4.3342 4.698 2.5957 3.2663 5.8059 6.1553 4.5071 3.7365 4.8758 6.8406 7.1917 7.9776 -5.4276 -5.9952 -6.6628 -2.803 -2.1136 -3.586 0.8935 0.2376 0.973 -3.5005 4.7559 -0.5768 0.0568 -1.0633 -0.6199 -1.7667 1.314 -1.5205 0.3956 1.5388 0.6195 -1.4352 -2.5988 -2.0957 2.3034 -1.0589 2.6937 -2.9242 -3.1731 3.4501 3.6398 -1.9659 1.2588 -1.6132 1.7897 -2.4913 -3.2088 5.6926 -1.7718 -1.2469 0.0744 -2.4817 -1.3336 -2.8106 -1.867 2.1959 -0.0155 -1.1359 2.8752 -3.8249 4.1514 -3.0128 -1.8716 2.0372 0.3835 -1.7313 -0.5627 1.0016 2.5837 2.184 -3.5478 -2.3695 -2.2225 -3.5817 -2.1425 -3.7457 6.5171 6.1209 5.2551 1.6228 3.4504 -2.537 -0.4845 -1.6571 -0.8374 1.218 0.2749 1.9173 -0.1199 0.4458 0.8351 2.2459 -0.8564 -1.496 -1.2947 -1.1986 0.7371 1.0359 -0.6403 -1.5604 -0.3535 -1.3152 0.3339 -0.9684 -1.1173 2.487 -0.4322 1.6492 -0.9288 0.5257 -0.9812 0.8561 2.7671 2.2522 -1.0919 -2.3825 -1.9412 1.5185 2.0606 -0.8753 0.449 -2.5718 -2.1585 0.8663 -0.9083 -2.2044 3.1788 3.0575 0.6531 -0.6224 1.0255 0.9783 2.2879 -0.7267 -2.0066 -0.4253 1.5053 0.5485 0.2621 -1.6764 -0.1058 -0.7312 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 032D500500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.9547 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.977 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17980211785303434752 10290309 65 17989202604724202734 10764073 3 17489317381615233835 11101153 10 18189915252538731908 11297750 10 18272364287324836658 11578080 2 18272937136935587256 11720765 8 18193561288519814885 12633046 712 17054740750257378310 12633257 1 17274001127971695410 12788726 201 18187925023905961371 13004483 165 18340491161484879430 13134695 92 17538819766130737577 13149001 5 17843103828202340328 13911987 19 17177186024084793148 14955137 171 17827062206766651507 15664445 248 17976820114512812792 17980427 23 17195715015420920649 1813 80 18264483077765296747 20600515 1 17678441177153546290 21330990 113 17771899704285165808 21639891 77 18272368612504700794 229495 10 17702366524657329640 23419403 2 17703780431642665522 25222932 49 16759371287966817925 376196 1 16815187853425490524 4409770 3 18267023864859681911 5895379 119 18126574642404517233 59444896 2 17242720997076248537 70251023 43 18335706082970777146 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 624.22 9.16 6.16 2.4 13.63 6.23 1.32 -11.27 -1.49 -9.31 -3.22 1.1 1.22 2.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1345.508 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 345.2 Conformer RMSD 7 2011.04.04 1 Diverse Conformer ID List 6 2012.02.08 1 21 11 15 4 22 16 2 10 29 8 28 19 14 13 12 9 23 20 30 24 3 17 26 6 25 18 7 5 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.43 10 -0.14 11 -0.14 12 -0.14 13 0.66 14 0.09 15 0.54 16 0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.57 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 0.08 27 0.28 3 -0.57 31 0.28 32 0.28 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.66 7 0.2 8 0.44 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 5 7 8 9 10 12 rings 6 10 12 17 18 22 23 rings 6 11 14 19 21 24 25 rings 6 6 7 8 11 14 15 rings 32 2 2 0 0 0 0 0 1 1