51359962 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 16 9 9 9 8 8 7 7 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 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 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 13 14 14 14 15 15 17 17 17 18 18 18 19 19 20 20 21 21 21 22 22 22 23 23 24 24 24 26 26 27 27 28 28 29 29 32 32 34 34 35 35 36 37 38 38 39 39 40 41 41 42 42 43 25 33 31 31 31 16 36 17 18 21 19 20 22 16 25 61 25 32 30 36 68 33 35 14 15 16 44 15 45 46 47 48 19 49 50 20 51 52 53 54 55 56 23 57 58 24 59 60 26 27 62 63 64 28 31 29 65 30 66 30 67 33 34 37 69 37 38 39 70 40 41 40 42 71 43 72 43 73 74 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 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 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 2 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 7.2084 -2.9369 -4.2512 -5.0842 9.23 -1.6734 -7.3444 -9.9267 8.945 6.8829 -1.3287 4.7909 10.9661 12.1693 11.9898 9.624 -8.573 -7.489 -9.7817 -8.6984 -6.193 -11.0788 -4.8997 -11.2794 7.7149 -3.878 -4.731 -2.6878 -3.5405 -2.519 -4.0368 5.7498 5.7592 4.6144 3.7255 -0.9823 3.5837 2.6739 0.3809 1.3948 2.9391 0.6461 1.9252 10.948 12.9377 12.0431 11.7539 12.6362 -8.748 -8.4809 -6.5985 -7.6008 -9.6738 -10.6792 -8.7545 -8.5225 -6.2618 -6.212 -10.9839 -11.9822 9.4152 -12.2641 -11.2475 -10.543 -5.5152 -1.8861 -3.4859 -0.6667 4.5404 2.6995 1.2246 3.9287 -0.1311 2.1311 -0.8493 3.2382 3.6323 2.9601 2.9992 -3.4571 0.6975 0.6423 1.064 1.0858 -1.3163 -1.7326 2.4406 2.5737 1.3444 2.2078 1.0304 1.0277 0.3101 0.3086 1.3873 -0.0456 0.6871 0.3477 0.5818 1.3461 -0.6397 0.6783 -1.3075 -0.6485 2.7659 0.2923 -0.8063 0.4657 -1.5147 -2.6372 -0.4646 -2.4996 -3.0558 -2.1062 -3.8427 -4.3989 -4.7924 3.068 3.2782 2.4714 0.4203 1.2234 2.115 0.7162 0.7144 2.1113 -0.7741 0.6225 0.6368 -0.7757 1.3676 2.4506 -1.136 0.241 0.5118 0.006 1.4343 -0.1149 -1.165 1.1841 -2.3317 -0.7627 1.3002 -0.3533 -1.0611 -4.1683 -5.1535 -5.8378 -0.9967 0.719 -0.9677 0.9186 0.764 -1.0994 -0.7985 0.5004 -0.5582 0.6895 -0.19 -0.2355 -0.7025 0.1843 -0.6573 -0.0815 -1.5298 0.6245 -0.9222 1.2319 -1.3772 1.0794 -1.0546 2.5332 -0.1959 -0.3706 -1.4506 -0.0828 -1.163 -0.479 0.065 0.7543 -0.0988 1.5656 0.5681 -0.5044 1.4624 0.4356 -0.0844 0.042 0.7029 0.1829 0.5769 -1.5878 -0.1099 1.2552 -0.1439 -1.518 -1.5271 -2.5766 1.182 0.7671 -1.0627 -1.4698 2.275 1.2337 -2.4749 -1.1228 1.0024 0.5269 -1.2712 2.8714 2.6678 3.1974 -1.9899 0.4502 -1.5038 0.3465 2.2552 2.0832 -0.2043 1.0152 0.0957 0.7872 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FB0DA0000000D Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.0483 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.99 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10055352 69 18201997746676567457 10100884 174 10807939276384281948 10190206 1 17917998265788774264 10209105 3 10015593791794377188 10920273 25 18409172117144212044 10930396 42 16153422857459644237 11409948 8 18114472227902712931 11828042 163 18410859881084690780 12013929 112 13973966481287771729 12013929 94 18410013269799959467 12098696 120 18333732408032632934 12124843 1 17989200405236210308 13947947 74 18202279213132142848 14664723 55 18408893927996727364 15150948 74 18407755933246130092 15152005 290 18409166611264981998 15198563 99 17696736028517918126 15685185 35 18408600391960675662 15890870 6 18409445895497083276 16992610 120 17346600789963459159 19302320 297 17967249832688205012 19304671 126 17060043900700536170 20609170 114 17313391166970911603 20609170 85 17386834034397246933 20737093 207 12901829459039152625 20766409 102 18341892936707485653 21133410 52 18128527362550951855 212700 22 7997973491952651080 21987483 16 17894916166674308099 3918712 181 18336817646382202916 3986486 107 16845575326886004162 3991529 128 18186525423345568172 4112364 45 17603874420245535270 44575985 266 18409172138101993410 4516262 110 18335691711482924910 474113 269 9367345929191895819 57303763 39 18059292172107069279 5776283 40 18341608265804900816 6673363 416 18270677683405459943 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 825.32 45.07 4.76 1.41 25.29 4.03 -0.31 -46.41 -4.86 5.79 -0.25 -3.07 -0.21 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1786.229 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 457.8 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 13 46 1 58 55 56 24 117 41 39 114 3 127 92 59 63 130 121 91 102 122 135 139 96 78 74 101 60 34 43 72 89 112 105 57 123 125 86 98 62 131 103 21 141 4 99 52 94 81 35 28 115 106 82 71 61 143 138 23 128 140 132 40 79 110 77 107 119 108 29 25 87 120 54 48 145 134 42 111 37 14 118 38 27 100 17 19 64 136 93 85 144 104 16 2 97 83 129 69 6 133 142 5 9 124 45 26 50 88 44 15 75 33 31 84 126 8 53 22 73 68 90 66 18 49 137 47 36 80 7 65 30 12 116 11 67 95 113 32 109 20 51 76 70 10 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 57 1 -0.08 10 -0.57 11 -0.55 12 -0.57 13 -0.1 14 -0.2 15 -0.2 16 0.63 17 0.27 18 0.27 19 0.27 2 -0.34 20 0.27 21 0.41 22 0.27 23 -0.14 25 0.44 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 0.12 31 1.16 32 0.23 33 0.3 34 -0.15 35 0.31 36 0.54 37 -0.15 39 0.09 4 -0.34 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.57 6 -0.57 61 0.37 65 0.15 66 0.15 67 0.15 68 0.37 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.81 9 -0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 12.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 12 1 11 donor 1 12 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 9 donor 5 1 10 25 32 33 rings 6 12 32 33 34 35 37 rings 6 23 26 27 28 29 30 rings 6 38 39 40 41 42 43 rings 6 7 8 17 18 19 20 rings 43 0 0 0 0 0 0 0 1 10