17110399 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 17 17 16 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 11 11 12 13 13 13 14 14 15 15 16 17 17 18 19 19 19 20 20 22 23 24 25 25 26 26 27 27 27 28 28 28 29 29 30 16 22 10 11 17 19 21 9 21 32 10 12 9 10 15 16 12 25 26 14 18 27 20 28 22 31 23 18 24 33 21 34 35 24 36 23 37 38 29 39 30 40 41 42 43 44 45 46 30 47 48 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 -3.5714 -7.1166 -2.0775 1.7707 -0.7608 -1.5087 -1.1038 -3.1247 -2.8388 -2.0765 -0.6503 -0.2773 5.0902 5.5148 -4.4474 -3.8756 3.0065 3.8361 0.7548 4.6851 -0.5844 -5.4843 -5.1983 3.4309 0.0861 0.8741 5.9612 6.8531 1.2212 1.6118 -4.6835 -1.3227 3.4938 0.8777 0.7455 5.0029 -6.0088 2.826 -0.2129 1.189 5.4785 6.8984 6.1816 7.6517 6.928 7.0318 1.8057 2.4982 -3.8999 0.1369 2.1995 -1.3088 -0.7853 -1.7024 1.209 0.0975 -1.2677 1.0883 2.9291 2.2608 -0.2275 -1.3652 0.5317 -2.1985 -1.3273 -0.2085 -2.0924 -2.4839 -1.443 -0.3992 -1.7642 -2.465 4.0147 2.6963 0.982 -1.4091 4.4257 3.7764 1.5939 -2.5577 0.6731 -2.1658 -3.0935 -3.3804 -2.4883 -3.365 4.5261 2.1954 1.7859 0.7429 1.3783 -1.2693 -0.6351 -2.372 5.2636 4.1092 0.2377 0.4778 -1.1437 -1.2192 -1.9226 0.1135 1.0295 0.2206 0.1996 0.1566 -0.5083 0.6617 -0.0838 0.6025 0.3061 0.264 -0.618 -0.6941 -0.628 0.6787 -0.9015 0.3705 0.3495 0.0685 -1.0092 1.353 -0.1793 1.2637 -0.3059 0.8601 0.3366 0.6348 -1.2307 0.4603 -1.0726 1.2046 0.3997 0.1273 -1.9189 2.264 -0.7461 -0.6921 0.8173 0.528 2.0343 1.7548 -0.6766 1.3932 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0105157F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.7725 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18195249052191442627 10290309 65 18266178327396376863 10670039 82 18268728125779769158 10675989 125 16822768943619429205 10688039 33 18334014952224292756 1100329 8 18411143575720774835 11456790 92 18335434435353617337 11963148 33 17187845858015491031 12035758 1 18340782459737169531 12107183 9 18341062860982982633 12156800 1 16300039412550156957 12166972 35 17894917317518950702 12422481 6 18127675227067333376 12788726 201 18189915135867985598 13402501 40 18413670214417076154 14020679 6 18187657937597129195 14394314 77 18335703780963115843 15274700 259 17895739713963301013 15439362 3 18192430990408640385 15927050 60 17621885709451498956 15961568 22 18412271627579975342 17980427 23 17846229813223061153 20642791 13 17843974650460584721 20642791 178 18266755742973165549 20771845 171 17682113623774321239 22956985 138 17974568305745527402 23366157 5 18118409681466534423 23559900 14 18339637966653288161 24771293 8 18130793305232363145 25019877 29 16774075185043386814 3178227 256 18264790817722433467 3680242 22 18337966600971552136 392239 28 18410016503013528218 4280585 95 18408876347909516747 4409770 3 18044365042263116181 469060 322 18339938012825591168 9981440 41 17254835274114662337 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.27 14.13 5.21 1.15 4.7 4.4 -0.13 -10.18 3.99 0.76 0.01 0.41 0.26 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1293.476 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 60 151 103 123 140 33 172 12 134 186 13 133 182 152 26 164 79 155 168 32 161 128 63 18 145 67 4 36 112 183 135 73 87 116 91 159 149 66 136 113 114 24 72 158 166 119 137 169 185 126 8 157 84 54 31 93 127 45 25 109 175 76 20 77 146 111 105 131 162 92 81 69 120 148 89 141 86 94 80 130 44 6 35 10 117 142 147 51 181 5 143 106 64 107 15 88 96 173 34 177 98 68 58 108 2 52 39 56 41 48 167 17 124 97 150 121 75 22 165 62 59 83 180 46 118 154 9 102 125 53 139 122 23 170 29 115 49 78 144 129 176 101 171 43 100 156 38 57 178 132 85 3 28 37 65 110 90 14 179 50 95 184 74 160 99 42 27 7 11 82 174 70 163 138 153 16 21 47 19 30 40 61 71 104 55 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.33 11 0.04 12 0.23 13 -0.14 14 -0.14 15 -0.15 16 0.18 17 0.08 18 -0.15 19 0.34 2 -0.18 20 -0.15 21 0.57 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.14 28 0.14 29 -0.15 3 -0.08 30 -0.15 31 0.15 32 0.37 33 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 47 0.15 48 0.15 5 -0.57 6 -0.55 7 -0.57 8 0.05 9 0.12 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 8 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 3 7 10 11 12 rings 6 11 12 25 26 29 30 rings 6 13 14 17 18 20 24 rings 6 8 9 15 16 22 23 rings 30 0 0 0 0 0 0 0 1 4