30385673 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 16 8 8 8 7 7 7 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 4 5 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 26 26 27 2 3 6 10 13 12 13 34 20 37 25 27 9 11 28 29 13 30 31 14 15 18 19 16 17 16 32 17 33 35 36 21 38 22 39 24 25 23 40 23 41 42 26 43 44 27 45 46 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 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 -4.713 -5.1069 -5.0417 1.7623 1.1644 -5.3465 -4.4994 4.4246 3.4697 -2.9884 5.853 -0.2329 2.0363 -2.3381 -2.2609 -0.9603 -0.8832 6.6836 6.3582 -4.8364 8.0197 7.6942 8.525 -4.208 -4.9558 -3.7251 -3.8944 4.1033 4.3402 3.7702 3.5021 -2.8852 -2.743 1.5628 -0.4658 -0.3881 -5.535 6.3015 5.7207 8.6665 8.0876 9.5651 -4.0879 -5.4562 -3.2312 -3.5353 1.6599 2.8965 1.4855 -0.3725 1.0264 0.3395 -2.7712 -0.4234 0.382 1.4741 -0.3577 1.177 0.3014 2.0964 0.7034 1.9479 0.5549 0.6442 -1.2978 -0.9768 0.7059 -1.2362 -0.2343 -1.7235 -1.5408 -2.9935 -3.4674 -1.4736 -0.074 1.4366 0.0017 2.6951 0.2169 1.5157 2.4365 -0.0535 0.5268 1.3838 -2.0819 1.4863 -1.9679 -0.1863 -1.3248 -1.0287 -3.5931 -4.4517 -0.2019 0.463 -1.6114 -1.3164 0.4752 0.7059 -1.1535 -0.7208 0.1744 -0.0032 -0.2971 0.3142 -0.3273 1.0626 -0.9101 1.2212 -0.7513 -0.7989 0.6008 0.4313 -0.4028 0.997 0.4951 1.4217 -0.8287 1.1259 -0.165 -0.751 -1.759 0.1973 1.2025 1.7853 -1.753 1.2737 2.0568 -1.495 1.6995 -1.4975 1.0006 -0.7931 1.6966 0.8037 2.4253 -1.6432 1.8818 -0.4468 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01CFA60900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9421 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17917708011972606920 10369192 42 13262394441406706489 11135926 11 18335134237612545623 11315181 36 18411418406124680757 11524674 6 17775283863499785823 12082328 90 16732986409817101481 12596602 18 18408040702683731120 12643181 29 18410290311721327171 13631057 29 18410291445334503211 14211702 104 18411987927874248990 14251764 18 18259985981815248918 14461889 52 18131632262743201046 15021287 119 17095531694384517589 15183329 4 16226040115885732754 15352257 5 18411136948665365122 1577012 14 17967822652471041892 17093844 174 18412259523861273601 17780758 139 18413109468040359855 18927931 339 18202568388794888693 19611394 137 18059859489297529186 20771845 35 17057219345744644627 21236236 1 18407761447329795682 23081809 10 17822018601581448236 23516275 137 17972334922857246770 23559900 14 18411695512856160993 249057 3 18259704489364030365 2838139 119 10665221579659593854 397830 11 17987788739716933384 4015057 19 16516261746070977492 4073 2 18271250426338041862 4403749 210 18130779084136703758 44802255 64 17385992933476116311 4625314 4 18410858729632560916 484985 159 18271234024201291807 49967989 163 18189634881031934206 58260988 114 16661511609346673105 58902169 19 17748549238539119468 6431902 208 18336267937169890010 6441014 3 17904486551420538179 68570916 9 18260834830282627796 9862886 166 18412827988515519906 9953998 17 18342742909595043377 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 526.95 22.87 3.03 1.24 49.99 1.75 0.01 5.69 -0.76 -7.22 -0.48 -0.76 0.11 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1115.553 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 43 58 71 9 3 89 42 137 139 57 62 91 8 30 107 25 29 105 85 122 117 95 128 90 93 106 68 150 116 141 136 121 26 12 97 151 23 108 144 51 115 135 92 114 103 82 27 109 79 22 152 66 16 64 59 145 88 125 72 101 96 148 39 70 78 143 33 17 28 100 4 102 87 155 99 45 129 2 74 50 6 112 84 110 124 111 83 53 5 104 94 153 38 13 149 142 123 77 154 49 132 63 7 147 118 47 56 37 133 80 15 18 44 14 126 40 65 146 55 156 134 34 10 21 127 140 48 75 19 131 69 119 86 31 11 73 32 24 36 113 120 61 20 76 41 52 67 35 81 46 98 138 54 130 60 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 1.45 10 -0.01 11 -0.14 12 0.12 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.2 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.16 3 -0.65 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.42 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.55 6 -0.76 7 -0.62 8 0.14 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 10 12 14 15 16 17 rings 6 11 18 19 21 22 23 rings 6 7 20 24 25 26 27 rings 27 0 0 0 0 0 0 0 1 2