REMARK Name = BDB005133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.659 -0.129 1.024 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.316 -0.515 1.629 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.857 -0.608 0.860 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.089 -0.949 1.435 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.151 -1.183 2.807 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.998 -1.087 3.591 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.225 -0.757 3.008 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.198 -1.031 0.568 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.990 -0.873 -0.410 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.497 -1.373 0.896 0.00 0.00 +0.251 C ATOM 11 O LIG 1 4.937 -1.676 1.996 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.433 -1.332 -0.247 0.00 0.00 +0.073 A ATOM 13 C LIG 1 6.246 -2.431 -0.512 0.00 0.00 +0.136 A ATOM 14 F LIG 1 6.159 -3.550 0.220 0.00 0.00 -0.205 F ATOM 15 C LIG 1 7.147 -2.399 -1.572 0.00 0.00 +0.039 A ATOM 16 C LIG 1 7.243 -1.258 -2.373 0.00 0.00 +0.015 A ATOM 17 C LIG 1 6.431 -0.139 -2.122 0.00 0.00 +0.056 A ATOM 18 C LIG 1 5.529 -0.181 -1.044 0.00 0.00 +0.028 A BRANCH 17 19 ATOM 19 C LIG 1 6.557 1.109 -2.966 0.00 0.00 +0.417 C ATOM 20 F LIG 1 6.981 0.856 -4.234 0.00 0.00 -0.166 F ATOM 21 F LIG 1 7.439 2.001 -2.441 0.00 0.00 -0.166 F ATOM 22 F LIG 1 5.376 1.776 -3.093 0.00 0.00 -0.166 F ENDBRANCH 17 19 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 -1.757 -0.421 -0.421 0.00 0.00 -0.322 N ATOM 24 H LIG 1 -2.467 0.146 -0.875 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 -4.702 -4.290 -0.863 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -3.420 -3.705 -0.923 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -3.315 -2.328 -0.640 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -2.017 -1.775 -0.711 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -0.941 -2.499 -1.043 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -1.142 -3.791 -1.282 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -4.477 -1.580 -0.315 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -5.730 -2.175 -0.262 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -2.320 -4.424 -1.240 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -5.841 -3.528 -0.535 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 -3.900 -6.546 -1.427 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -2.956 -6.172 -1.470 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -4.063 -7.524 -1.617 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 -4.959 -5.740 -1.136 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -6.093 -6.208 -1.101 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 -1.995 1.360 1.269 0.00 0.00 +0.042 C BRANCH 40 41 ATOM 41 C LIG 1 -0.986 2.346 0.658 0.00 0.00 +0.086 C BRANCH 41 42 ATOM 42 N LIG 1 -1.391 3.751 0.878 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 -2.460 4.163 -0.048 0.00 0.00 +0.084 C ATOM 44 C LIG 1 -2.898 5.606 0.212 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -1.721 6.568 0.125 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -0.584 6.095 1.020 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -0.221 4.637 0.735 0.00 0.00 +0.084 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 10