57208687 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 8 8 8 8 8 8 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 2 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 17 17 17 19 19 19 20 20 20 21 21 21 7 10 8 29 11 17 11 18 20 18 8 9 22 11 23 24 25 26 12 13 14 27 16 28 15 18 16 30 31 19 32 33 34 35 36 21 37 38 39 40 41 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 8 9 22 3 1 8 2 7 11 23 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 -1.7938 -3.6674 -1.4989 -1.4696 2.8017 4.1156 -2.8354 -3.1672 -4.0404 -0.6325 -1.9599 0.5679 -0.649 1.7519 1.7354 0.5349 -0.3393 3.0035 0.0414 3.9628 3.5382 -2.5238 -3.9479 -3.7918 -4.8845 -4.359 0.5585 -1.5718 -3.0191 2.6484 0.5224 0.4876 -0.5614 -0.7829 0.2501 0.9259 4.6474 4.4648 2.8375 3.017 4.4029 -1.074 0.9961 1.5706 2.3874 0.7126 -1.1666 -0.6923 0.7872 -1.593 -1.5242 1.6869 -0.8576 -2.6505 -1.3173 -2.4435 -3.1099 2.3494 -0.6225 2.1103 1.507 2.9439 -0.8187 1.1188 -2.6384 -1.3069 -1.5561 0.0101 -3.1886 0.6298 -2.8134 -3.9877 2.054 3.4114 2.3844 1.049 2.6927 1.4462 1.1286 3.0163 3.3283 3.5809 -0.9334 -1.5704 1.2163 -0.9397 -0.5142 -0.3105 -0.0355 -0.257 -0.2809 -0.3676 -0.0635 -0.6135 0.4552 -0.0367 0.7862 1.0324 1.5279 -0.293 2.9734 -0.7796 -0.9959 1.0105 0.4364 -0.0723 0.354 -1.3284 -1.2685 0.6503 -2.1962 1.2457 1.6719 0.8731 1.3749 3.6399 3.1451 3.2462 0.0735 -1.6767 -1.8342 -0.1128 -1.2015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0368EF6F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.3645 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.458 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11112241 14 15836764822762705728 11370993 70 18260822747911818292 12788726 201 17486771866622258129 13009979 54 17695618555019709762 13899415 154 17988934405173996211 13965767 371 15894189527567802714 13994607 96 16518244234439866172 14123250 116 18057348178585360728 14251745 187 17765710604592817464 14787075 74 18267306615462875719 14931854 50 18341055228192952116 15848702 105 18336828688310396250 16945 1 18046903771688513767 17492 54 18264208195747806877 192875 21 17904179461188976687 19930381 70 18259701215950084917 20510252 161 18191316085396405954 20715895 44 17974552616620379205 21141583 151 18273500095552406258 23419403 2 17196023973350189105 23558518 356 18056221106188953538 23559900 14 18265885874340533694 2748010 2 17116058747572624635 3524813 1 18197494228052227472 394222 165 17894901941219955354 469060 322 17248393686817609504 526903 126 18337676433128870196 6992083 37 16971391037835050011 9981440 41 18119806074467014698 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 396.95 6.61 3.89 1.61 1.97 0.05 -1.27 -1.7 3.23 1.04 -1.16 -0.14 -1.38 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 805.588 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.5 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 143 113 29 178 64 138 126 97 142 45 175 122 153 181 130 42 177 44 192 67 73 144 10 112 76 124 156 81 40 60 108 115 162 193 84 58 167 6 51 133 83 7 3 55 147 46 92 82 172 38 114 15 79 164 14 160 77 157 110 173 158 32 186 188 135 189 148 86 35 151 197 36 24 140 202 150 141 39 68 47 129 131 20 100 54 57 16 53 184 74 85 18 146 37 105 91 199 43 109 128 203 2 27 104 19 159 125 170 179 12 72 154 9 139 174 103 94 8 101 200 149 136 28 25 48 180 107 132 62 195 87 13 31 201 69 137 165 80 26 176 30 111 204 95 134 56 63 185 168 145 90 78 152 198 99 117 196 161 34 4 70 41 116 59 65 11 118 71 183 98 96 190 89 171 52 121 163 155 21 66 93 22 23 33 166 127 106 102 194 182 17 123 191 61 5 119 120 75 187 49 169 88 50 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 10 0.08 11 0.66 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.28 18 0.63 2 -0.68 20 0.28 27 0.15 28 0.15 29 0.4 3 -0.43 30 0.15 31 0.15 4 -0.57 5 -0.43 6 -0.57 7 0.28 8 0.34 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 1 6 acceptor 6 10 12 13 14 15 16 rings 21 2 0 2 0 0 0 0 1 1