55722723 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 16 16 9 8 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 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 2 2 3 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 17 17 18 18 19 19 21 21 22 22 23 24 24 25 26 26 27 28 28 29 29 30 31 32 32 32 4 5 8 17 20 25 30 16 27 32 11 14 16 20 42 20 24 12 16 33 13 34 35 15 36 37 15 38 39 40 41 18 19 21 43 22 44 23 45 23 46 47 25 26 48 27 28 29 30 49 31 50 31 51 52 53 54 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 11 8 12 16 33 3 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 2.9689 -1.4484 -7.9588 3.0284 1.9392 0.0589 -3.3939 2.9799 0.1402 -2.1452 2.05 2.3887 2.5503 3.0876 3.5177 0.6355 4.5348 4.5982 5.7099 -1.1515 5.8366 6.9484 7.0117 -3.227 -3.0398 -4.4647 -4.5149 -5.6279 -5.7285 -6.8415 -6.8918 -3.5512 2.1979 3.3344 1.6264 1.5889 2.9348 3.8349 2.1277 4.5238 3.5735 0.7398 3.6993 5.6768 5.8863 7.8633 7.976 -3.7298 -5.6119 -5.8487 -7.8376 -2.562 -4.1993 -3.8796 0.4982 0.7228 -0.5063 0.2934 1.3094 -2.0781 1.3042 -1.03 -0.8403 -0.4062 -2.061 -3.4439 -3.4611 -1.0062 -2.3758 -1.6728 1.1102 2.1609 0.5444 -0.2678 2.6458 1.0294 2.0801 0.3213 0.9998 0.3602 0.8497 -0.0984 0.8804 -0.0677 0.4216 1.7838 -2.1321 -3.7785 -4.1756 -3.3412 -4.4405 -0.2852 -0.7162 -2.6066 -2.3661 -0.5968 2.6182 -0.2765 3.4634 0.5884 2.4574 1.6287 -0.4884 1.2451 0.4451 2.104 2.666 0.9904 0.8012 2.7325 0.772 2.2286 0.1967 -0.7164 -1.6889 0.0291 1.2831 0.5139 0.5657 0.0095 -1.5096 -1.4572 -1.9653 0.2876 0.2696 -0.6457 0.7644 1.3632 -1.0663 0.3439 -0.5712 0.9704 2.1564 0.2463 -1.059 0.8644 -1.746 0.1773 -1.1281 -3.0222 1.6513 0.4566 0.303 -2.0178 -1.8183 -1.7938 -1.8984 -1.5929 -3.0595 2.0674 -1.0483 1.4755 -1.7795 0.7285 -0.8989 2.7023 1.8795 -2.7601 -1.6615 -3.3663 -3.0618 -3.7023 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035242E300000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.5307 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 10928967 22 15984806100894558751 11135926 11 18201722855278118282 11991303 11 18337390568807099730 12107183 9 12324241680671150425 12128747 34 16588852478999792896 12633257 1 13190343478402690274 12788726 201 16343430514075318075 13150687 139 17774735229405383822 13257819 101 18113330929899569884 13402501 40 17749103409184333189 13533116 47 17775286023915651923 13540713 5 17558848190611241282 13673619 4 10880001254707592826 13911987 19 18340216292252363160 14118638 360 17846502491859005561 14705955 166 16081632418793365844 14739800 52 16733248076494762337 14767858 380 17846780719207164697 14840074 17 17346597461653980781 14931854 50 17775292655318828960 15001296 14 16271630282645863333 15238133 3 15719116855309544678 15537594 2 16917345931488794455 15961568 22 17822007614322272101 18335252 98 18341620356359605651 19319366 153 18059847329829435399 20554085 129 17774993623264704210 20721686 124 18187640285176580058 21033648 144 18410300189803534999 21033648 29 17749117643079835475 21521239 73 17060070229150746878 23522609 53 16987463965514168395 2838139 119 18040706004651506892 3103668 31 17698718439134160014 3388396 114 18130799936287952080 34797466 226 18333731300163074771 439807 62 12463583871833898468 46194498 28 18339642218037947734 513532 50 17241045397206521546 6058803 2 17414453692069321538 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.55 19.13 2.94 2.31 11.76 2.51 -0.27 -10.41 -4.58 -5.78 -1.46 2.1 -0.71 1.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1315.79 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 348.8 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 6 149 182 209 22 58 154 49 200 113 83 80 93 213 163 171 199 144 98 225 203 67 165 156 69 100 82 8 207 46 162 189 218 180 231 54 195 45 114 191 137 110 237 47 159 186 198 234 85 74 224 172 155 221 4 133 16 208 227 215 118 92 179 70 124 101 129 121 57 128 122 36 109 229 177 44 140 230 39 192 184 197 17 9 123 23 104 174 187 153 183 87 205 181 204 232 136 214 53 170 206 190 68 147 96 111 134 226 73 235 56 160 145 24 202 216 185 233 223 108 164 212 5 94 55 50 150 88 115 161 81 175 166 35 75 157 158 125 95 139 169 176 32 64 193 178 26 29 117 210 141 138 222 211 37 168 66 61 142 105 51 27 34 135 78 31 194 131 97 33 77 91 103 25 86 99 130 28 72 1 132 76 18 11 52 228 13 148 2 120 196 152 102 146 19 112 20 12 84 143 7 65 219 15 151 48 220 10 107 127 62 89 43 21 106 40 30 126 14 41 63 79 38 116 119 3 60 173 217 90 167 59 236 201 42 188 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 1.45 10 -0.57 11 0.42 14 0.36 16 0.57 17 -0.01 18 -0.15 19 -0.15 2 -0.08 20 0.44 21 -0.15 22 -0.15 23 -0.15 24 0.17 25 -0.11 26 0.05 27 0.08 28 -0.15 29 -0.15 3 -0.19 30 0.19 31 -0.15 32 0.28 4 -0.65 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.57 7 -0.36 8 -0.85 9 -0.49 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 10 20 24 25 rings 6 17 18 19 21 22 23 rings 6 26 27 28 29 30 31 rings 6 8 11 12 13 14 15 rings 32 1 0 1 0 0 0 0 1 5