REMARK Name = BDB020151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.356 0.071 1.000 0.00 0.00 -0.026 A ATOM 2 C LIG 1 2.401 -1.323 0.841 0.00 0.00 +0.014 A ATOM 3 C LIG 1 1.239 -2.065 0.574 0.00 0.00 -0.016 A ATOM 4 C LIG 1 0.011 -1.391 0.495 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -0.056 -0.004 0.675 0.00 0.00 +0.038 A ATOM 6 C LIG 1 1.118 0.723 0.911 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.308 -3.519 0.377 0.00 0.00 -0.006 A ATOM 8 C LIG 1 1.724 -4.099 -0.845 0.00 0.00 +0.065 A ATOM 9 C LIG 1 1.771 -5.503 -0.957 0.00 0.00 +0.051 A ATOM 10 C LIG 1 1.408 -6.307 0.116 0.00 0.00 +0.124 A ATOM 11 F LIG 1 1.458 -7.639 -0.013 0.00 0.00 -0.205 F ATOM 12 C LIG 1 0.995 -5.751 1.316 0.00 0.00 +0.039 A ATOM 13 C LIG 1 0.945 -4.363 1.446 0.00 0.00 +0.012 A BRANCH 8 14 ATOM 14 C LIG 1 2.123 -3.252 -2.033 0.00 0.00 +0.418 C ATOM 15 F LIG 1 1.157 -2.370 -2.409 0.00 0.00 -0.166 F ATOM 16 F LIG 1 3.249 -2.520 -1.804 0.00 0.00 -0.166 F ATOM 17 F LIG 1 2.394 -3.990 -3.148 0.00 0.00 -0.166 F ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 -1.347 0.736 0.590 0.00 0.00 +0.245 C ATOM 19 N LIG 1 -2.476 0.026 0.938 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -2.348 -0.825 1.470 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -1.355 1.918 0.271 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.818 0.602 0.991 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 -4.350 0.852 -0.416 0.00 0.00 -0.025 A ATOM 24 C LIG 1 -4.183 2.082 -1.076 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -4.668 2.276 -2.375 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 -4.427 3.826 -3.102 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 -5.324 1.235 -3.037 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 -5.955 1.399 -4.637 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 -5.484 0.003 -2.400 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -4.998 -0.188 -1.103 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 -3.958 1.796 1.948 0.00 0.00 +0.147 C BRANCH 31 32 ATOM 32 C LIG 1 -3.756 1.366 3.373 0.00 0.00 +0.307 C ATOM 33 O LIG 1 -3.472 0.251 3.780 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -3.938 2.384 4.237 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -3.768 1.999 5.122 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 5 18 BRANCH 1 36 ATOM 36 C LIG 1 3.628 0.856 1.241 0.00 0.00 +0.159 C BRANCH 36 42 ATOM 37 C LIG 1 4.061 4.780 -1.751 0.00 0.00 +0.152 C ATOM 38 N LIG 1 4.209 3.450 -1.215 0.00 0.00 -0.320 N ATOM 39 C LIG 1 3.806 3.101 0.078 0.00 0.00 +0.204 A ATOM 40 N LIG 1 3.400 3.917 0.983 0.00 0.00 -0.268 NA ATOM 41 H LIG 1 3.156 3.411 1.831 0.00 0.00 +0.190 HD ATOM 42 N LIG 1 3.946 1.708 0.116 0.00 0.00 -0.313 N ATOM 43 C LIG 1 4.373 1.252 -1.129 0.00 0.00 +0.107 A ATOM 44 C LIG 1 4.519 2.310 -1.938 0.00 0.00 +0.106 A ENDBRANCH 36 42 ENDBRANCH 1 36 TORSDOF 10