REMARK Name = BDB040973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.368 -1.805 -1.712 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.329 -0.665 -1.279 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.208 -0.081 -0.029 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.016 1.086 -0.088 0.00 0.00 +0.086 A ATOM 5 N LIG 1 -1.425 1.311 -1.348 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.564 -0.746 1.060 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.667 -1.658 0.479 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.287 0.100 -1.948 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.285 -2.397 -0.823 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.930 -3.405 -1.145 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.063 0.303 2.047 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.779 1.453 1.654 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.244 2.366 2.601 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.002 2.138 3.949 0.00 0.00 +0.123 A ATOM 15 F LIG 1 2.446 3.017 4.857 0.00 0.00 -0.205 F ATOM 16 C LIG 1 1.307 1.012 4.368 0.00 0.00 +0.038 A ATOM 17 C LIG 1 0.843 0.096 3.422 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -2.225 -0.243 -2.956 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.754 -1.535 -3.026 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -3.710 -1.845 -3.994 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.155 -0.864 -4.878 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.660 0.436 -4.785 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.707 0.754 -3.817 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.939 -0.988 0.167 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.991 -0.438 -0.679 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.992 -1.000 1.054 0.00 0.00 +0.245 C ATOM 27 O LIG 1 3.957 -1.550 2.148 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 5.198 -0.239 0.642 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.927 0.435 1.630 0.00 0.00 +0.025 A ATOM 30 C LIG 1 7.065 1.183 1.290 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.472 1.222 -0.054 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.756 0.536 -1.037 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.619 -0.195 -0.692 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 7.861 1.901 2.352 0.00 0.00 +0.417 C ATOM 35 F LIG 1 8.903 1.156 2.812 0.00 0.00 -0.166 F ATOM 36 F LIG 1 7.122 2.236 3.445 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.405 3.068 1.902 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.115 -3.710 -3.290 0.00 0.00 +0.025 C ATOM 39 C LIG 1 0.409 -2.290 -3.099 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.457 2.022 1.002 0.00 0.00 +0.162 C BRANCH 40 41 ATOM 41 N LIG 1 -2.882 2.251 0.843 0.00 0.00 -0.310 N ATOM 42 H LIG 1 -3.128 2.716 -0.022 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -3.774 1.298 1.299 0.00 0.00 +0.214 C ATOM 44 O LIG 1 -3.447 0.378 2.040 0.00 0.00 -0.276 OA BRANCH 43 45 ATOM 45 C LIG 1 -5.189 1.538 0.793 0.00 0.00 +0.098 C BRANCH 45 46 ATOM 46 C LIG 1 -6.205 0.410 1.037 0.00 0.00 -0.008 C ATOM 47 C LIG 1 -5.805 -0.895 0.346 0.00 0.00 +0.008 C ATOM 48 C LIG 1 -6.503 0.187 2.519 0.00 0.00 +0.008 C ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 10