67570626 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 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 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 4 5 5 5 6 6 7 7 8 8 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 18 18 19 19 20 21 22 22 23 23 24 24 26 26 27 28 28 29 30 30 31 31 32 32 33 25 16 17 14 10 14 36 15 27 46 17 29 27 33 9 10 34 35 12 13 26 14 17 24 22 37 23 38 18 19 20 21 20 39 21 40 41 42 25 43 25 44 28 45 47 48 30 29 49 50 31 51 32 52 33 53 54 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 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 3.0122 -2.0437 -5.3082 -3.1848 3.5169 -2.3736 4.2644 -2.5453 -1.0707 -3.3582 -3.7941 -0.4053 -0.3568 -4.1763 2.1115 -0.6683 -2.7543 1.4006 1.4324 0.0107 0.0425 0.974 1.0225 -4.4878 1.6878 -4.1998 4.4982 -4.1257 -3.071 5.6533 6.6314 6.4275 5.2377 -2.8124 -2.8337 -2.3698 -0.95 -0.859 1.9063 1.9745 -0.5173 -0.4815 1.4924 1.5793 -5.3104 3.9083 -4.7413 -4.3286 -4.6518 -2.749 5.8052 7.5507 7.1758 5.0303 2.8155 -1.3683 0.3056 1.073 -1.8014 -3.2001 0.0965 3.4099 3.2525 2.3806 -1.2593 3.9068 2.4503 0.1123 -1.6932 -1.4761 -1.952 -1.3561 -1.9221 -1.2475 -1.8134 3.7594 2.3028 -1.8878 2.9574 2.7024 -1.1623 -3.1718 -3.779 -1.8761 -1.2584 0.0359 0.6642 3.3558 4.4255 0.8404 4.5332 1.9387 -1.181 -2.1844 -0.9687 -1.9923 4.268 1.6796 -1.3871 -2.3351 1.9941 3.7445 -3.681 -4.7798 -2.8865 -1.7847 0.5368 1.6733 -0.0499 -1.1628 -0.4094 0.1472 -0.9828 0.2076 0.2341 0.5405 0.3837 -0.2168 0.453 -0.6529 1.274 0.0274 -1.028 -1.1181 -0.146 0.1237 -2.2248 0.0787 -2.2699 -0.7991 1.128 1.4811 0.0913 -1.2093 -0.2004 1.8732 1.2106 0.0755 0.8471 1.3125 0.9811 1.605 0.2367 0.7063 -1.3545 2.0908 1.0695 -3.1298 0.9867 -3.2047 -1.6065 1.8215 1.9845 -1.7546 -1.8226 -1.4898 2.6725 1.4788 -0.2902 1.0856 1.9158 1.3212 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04070BC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.9449 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 17176298284251731956 10675989 125 16967726365691098413 10838868 158 17898021375771562762 11135609 12 18336272318394962297 11828532 37 17825117158466893979 12422481 6 18201444696290207352 12608794 3 18195274203150085721 13402501 40 18200306615582156877 13561361 72 18340477869177945240 14040221 10 16771862980955150672 150020 26 18127131002954908145 15264996 154 17900840537071747870 15815584 197 18200889395484526398 15968369 153 18131062758358696644 16112460 7 17912653401821215193 20721686 56 18339918328589591920 20764821 26 18266756829657835789 21033648 29 17774989185825268762 22182313 1 17845386474582246822 22956985 138 17540825327133181475 354706 109 18125412273229322728 373842 8 18411697703589772180 4144715 1 18336554845739016586 437795 96 18412820287523314938 463206 1 18338803312410368048 469060 322 17459190699201643884 57091435 65 17978799226488975621 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 640.19 12.35 5.67 1.6 15.37 3.55 -0.39 -5.54 4.58 -4.54 0.44 -0.15 -0.96 2.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1400.294 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 344.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 70 17 41 66 93 15 77 54 76 68 32 4 53 84 30 33 61 19 49 51 55 3 31 7 20 57 67 74 87 34 82 43 71 25 2 89 29 37 83 81 11 23 92 64 79 62 63 24 69 46 27 16 75 56 47 8 73 12 86 26 38 6 44 65 45 60 35 40 10 88 22 72 80 21 42 58 36 52 9 85 50 18 5 28 90 13 39 78 59 91 48 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 52 1 -0.19 10 -0.03 11 0.09 12 -0.15 13 -0.15 14 0.54 15 0.1 16 0.08 17 0.39 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.19 26 -0.3 27 0.41 28 -0.15 29 0.16 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.16 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.54 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 8 0.28 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 acceptor 1 7 acceptor 6 15 16 18 19 20 21 rings 6 6 11 17 24 28 29 rings 6 7 27 30 31 32 33 rings 6 9 12 13 22 23 25 rings 33 0 0 0 0 0 0 0 1 4