REMARK Name = BDB040962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.374 -1.555 -0.198 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.904 -0.705 0.780 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.159 0.153 1.563 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.030 0.567 2.593 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.254 0.054 2.423 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -1.726 1.415 3.772 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.287 0.398 1.343 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.912 -0.819 0.638 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.225 -0.478 1.167 0.00 0.00 -0.218 N ATOM 10 C LIG 1 0.009 -1.474 -0.443 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.532 -2.007 -1.431 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.378 1.725 0.594 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.036 2.805 1.217 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.166 4.036 0.572 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.643 4.198 -0.703 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.769 5.378 -1.324 0.00 0.00 -0.205 F ATOM 17 C LIG 1 -0.005 3.152 -1.345 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.136 1.919 -0.702 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.431 -0.526 0.417 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.419 -0.386 -0.979 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -5.619 -0.393 -1.704 0.00 0.00 -0.048 A ATOM 22 C LIG 1 -5.601 -0.282 -3.201 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -6.830 -0.546 -1.020 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -6.849 -0.648 0.371 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -5.655 -0.624 1.092 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 26 ATOM 26 N LIG 1 2.235 -0.571 0.057 0.00 0.00 -0.299 N ATOM 27 H LIG 1 2.385 -0.959 -0.870 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 3.316 -0.243 0.840 0.00 0.00 +0.245 C ATOM 29 O LIG 1 3.236 -0.079 2.052 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 4.627 -0.119 0.146 0.00 0.00 +0.037 A ATOM 31 C LIG 1 5.797 -0.322 0.892 0.00 0.00 +0.025 A ATOM 32 C LIG 1 7.060 -0.205 0.289 0.00 0.00 +0.056 A ATOM 33 C LIG 1 7.133 0.112 -1.076 0.00 0.00 +0.012 A ATOM 34 C LIG 1 5.971 0.332 -1.817 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.719 0.223 -1.208 0.00 0.00 +0.013 A BRANCH 32 36 ATOM 36 C LIG 1 8.316 -0.455 1.089 0.00 0.00 +0.417 C ATOM 37 F LIG 1 8.195 -0.107 2.400 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.393 0.236 0.620 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.680 -1.766 1.080 0.00 0.00 -0.166 F ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 8 26 BRANCH 1 41 ATOM 40 C LIG 1 -1.721 -4.005 -0.271 0.00 0.00 +0.025 C ATOM 41 C LIG 1 -2.090 -2.647 -0.860 0.00 0.00 +0.112 C ENDBRANCH 1 41 TORSDOF 6