51375263 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 17 17 17 8 7 7 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 5 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 20 20 21 21 22 22 23 23 11 19 24 7 10 8 13 14 13 16 33 8 9 25 26 27 11 12 15 28 29 17 18 30 31 16 32 20 21 34 19 35 19 36 22 37 23 38 24 39 24 40 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 7 4 9 8 25 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 -2.8924 -4.0772 6.7448 0.529 -1.5788 -1.2195 -0.7699 -1.3424 -1.617 1.3127 -2.5956 -1.3997 -0.6314 -2.792 2.6624 -2.5645 -3.3567 -2.1607 -3.1392 3.6948 2.8928 4.9574 4.1554 5.1876 -0.6635 -0.6446 -2.2971 1.4162 0.8351 -0.6502 0.4173 -3.6577 -0.7428 -3.165 -4.1203 -1.9814 3.5273 2.0957 5.7521 4.3202 -1.5936 -3.1433 -0.1608 0.349 2.4025 3.5685 0.244 1.6561 -0.6189 -0.8055 -1.4744 -0.544 3.0252 2.5501 -0.6463 3.2885 -2.2554 -1.3249 -2.1805 -0.0564 -1.0869 0.0928 -0.9379 -0.3481 -0.2019 2.2685 1.6179 -0.937 -1.7129 0.1159 3.0847 2.1024 4.1051 3.6645 -2.9234 -1.2552 0.2934 -1.5456 0.5553 -1.2849 -2.7798 2.2366 1.2743 -0.9197 -0.4032 1.3763 -1.4859 -1.6921 -0.5775 -1.1954 -1.0834 0.7984 0.3056 0.2247 -0.5815 1.3516 -0.2137 1.6681 1.1621 -1.311 0.7217 -0.7373 1.2954 0.5659 -2.4811 -2.2756 -2.2293 -2.2803 -0.8063 1.2263 0.0638 -0.224 2.0957 2.1558 -0.6065 2.738 -2.3263 1.3009 -1.3172 2.3122 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FEC9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.2687 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18338814320700893393 10291535 26 17988067899268746088 11315181 36 17968086530913882430 11552529 35 18407758119204966578 11578080 2 17415027701605337533 12035758 1 18200050473150720953 12160290 23 18267874891112291749 12553582 1 18270130148121656822 12788726 201 18263945343728322427 133893 2 17551787445113240303 13583140 156 17489013865526015798 14178342 30 18262807259368584726 14468879 13 17630601228481214444 15295992 7 17412763708479745372 15338160 23 18342745108961697008 17844677 252 18272646845329475326 1813 80 18058460974404460967 20681651 13 17603858984306665104 21033648 29 17058960825855007995 21049683 118 17765976325840594025 21304303 282 17972575728957013573 21344244 78 17770812253242510259 22956985 138 17324638276852956970 23419403 2 17972589155172142413 23557571 272 18342171150990543874 23559900 14 17241310491388396590 312423 11 18114475521746658702 3380486 145 17775571939909411683 376196 1 17409368373624214709 469060 322 17917419977705603574 484985 159 17894629232050040531 5104073 3 18263914476747906570 6004065 56 18197495336887656175 7226269 152 18336539435638555565 7288768 16 17982173322642576928 81228 2 18337398132359767005 9981440 41 17700677489876166790 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.69 10.57 3.78 2.21 20.98 3.52 -0.49 -5.58 3.79 -6.48 2.22 -1.78 -0.83 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1012.639 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.1 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 130 44 132 19 75 85 5 83 25 113 107 114 100 118 119 97 93 129 72 67 98 99 112 46 135 128 43 40 126 12 28 125 2 94 18 30 29 54 14 15 115 53 104 80 64 27 92 9 39 62 71 121 24 57 48 110 91 13 68 35 123 33 41 63 50 65 79 10 87 131 86 55 74 7 32 23 78 106 37 16 137 73 34 21 49 84 105 26 124 38 90 56 47 4 69 134 101 3 77 70 11 111 61 139 22 76 96 109 133 88 103 36 81 122 17 60 45 102 6 116 127 66 52 20 89 136 95 31 117 42 120 138 108 58 8 51 82 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 0.42 11 0.18 12 -0.15 13 0.65 14 0.2 15 -0.14 16 0.2 17 -0.15 18 -0.15 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.45 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.56 40 0.15 5 -0.76 6 -0.7 7 0.42 8 0.51 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 6 donor 3 5 6 13 cation 5 5 6 13 14 16 rings 6 15 20 21 22 23 24 rings 6 9 11 12 17 18 19 rings 24 1 1 0 0 0 0 0 1 2