REMARK Name = BDB020102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.402 -0.390 0.918 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.594 0.762 0.148 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.880 1.115 -0.268 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -2.970 0.321 0.109 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.790 -0.829 0.895 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.494 -1.176 1.297 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.087 2.312 -1.071 0.00 0.00 +0.069 A ATOM 8 N LIG 1 -2.423 2.319 -2.402 0.00 0.00 -0.266 N ATOM 9 C LIG 1 -2.608 1.173 -3.258 0.00 0.00 +0.173 C ATOM 10 N LIG 1 -2.560 3.556 -2.918 0.00 0.00 -0.167 NA ATOM 11 C LIG 1 -2.305 4.385 -1.887 0.00 0.00 +0.166 A ATOM 12 C LIG 1 -1.991 3.642 -0.718 0.00 0.00 +0.062 A BRANCH 11 13 ATOM 13 C LIG 1 -2.349 5.885 -2.009 0.00 0.00 +0.436 C ATOM 14 F LIG 1 -2.459 6.486 -0.790 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.221 6.385 -2.582 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -3.401 6.329 -2.747 0.00 0.00 -0.164 F ENDBRANCH 11 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.946 -0.687 0.429 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.719 -0.422 -0.514 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.952 -0.786 1.375 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.119 -1.190 2.518 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.330 -0.962 0.749 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 6.042 1.636 4.124 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.390 1.549 2.778 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.399 2.645 1.916 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.024 3.775 2.276 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.766 2.595 0.679 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.099 1.433 0.290 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.060 0.314 1.138 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.706 0.390 2.386 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.990 -1.608 -0.446 0.00 0.00 +0.014 C ATOM 31 C LIG 1 5.104 -2.611 -0.262 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.754 -3.073 -0.734 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.970 -1.688 1.298 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -4.514 -2.428 0.154 0.00 0.00 -0.328 N ATOM 35 C LIG 1 -3.924 -3.639 -0.224 0.00 0.00 +0.126 A ATOM 36 N LIG 1 -2.907 -4.145 0.410 0.00 0.00 -0.283 NA ATOM 37 H LIG 1 -2.623 -5.038 -0.003 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 -4.485 -4.390 -1.400 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -5.556 -3.869 -2.021 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.163 -2.632 -1.578 0.00 0.00 +0.018 A ATOM 41 C LIG 1 -5.633 -1.971 -0.538 0.00 0.00 +0.088 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8