REMARK Name = BDB020104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.025 1.030 -0.421 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.273 -0.251 0.063 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.709 -1.248 0.066 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -1.994 -0.958 -0.412 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.312 0.325 -0.884 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.316 1.314 -0.883 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.400 -2.572 0.569 0.00 0.00 +0.032 A ATOM 8 C LIG 1 0.141 -3.005 1.817 0.00 0.00 +0.173 A ATOM 9 N LIG 1 0.290 -4.347 1.833 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -0.170 -4.751 0.636 0.00 0.00 -0.270 N ATOM 11 C LIG 1 -0.585 -3.726 -0.161 0.00 0.00 +0.117 A BRANCH 8 12 ATOM 12 C LIG 1 0.515 -2.132 2.986 0.00 0.00 +0.437 C ATOM 13 F LIG 1 1.643 -1.412 2.731 0.00 0.00 -0.164 F ATOM 14 F LIG 1 0.751 -2.826 4.132 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.460 -1.228 3.279 0.00 0.00 -0.164 F ENDBRANCH 8 12 BRANCH 10 16 ATOM 16 C LIG 1 -0.152 -6.162 0.292 0.00 0.00 +0.146 C BRANCH 16 17 ATOM 17 C LIG 1 -1.531 -6.833 0.382 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -1.458 -8.248 -0.192 0.00 0.00 +0.009 C ATOM 19 C LIG 1 -2.052 -6.882 1.820 0.00 0.00 +0.009 C ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 3 7 BRANCH 1 22 ATOM 20 N LIG 1 2.300 1.732 -0.562 0.00 0.00 -0.304 N ATOM 21 H LIG 1 2.532 0.771 -0.756 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 0.988 2.121 -0.424 0.00 0.00 +0.245 C ATOM 23 O LIG 1 0.632 3.289 -0.320 0.00 0.00 -0.270 OA BRANCH 20 24 ATOM 24 C LIG 1 3.393 2.682 -0.559 0.00 0.00 +0.107 C BRANCH 24 31 ATOM 25 C LIG 1 7.081 -0.130 -2.644 0.00 0.00 +0.047 C ATOM 26 C LIG 1 6.082 0.983 -2.733 0.00 0.00 -0.015 A ATOM 27 C LIG 1 6.005 1.774 -3.880 0.00 0.00 +0.126 A ATOM 28 F LIG 1 6.810 1.521 -4.922 0.00 0.00 -0.205 F ATOM 29 C LIG 1 5.103 2.828 -3.969 0.00 0.00 +0.039 A ATOM 30 C LIG 1 4.265 3.115 -2.892 0.00 0.00 +0.008 A ATOM 31 C LIG 1 4.337 2.359 -1.709 0.00 0.00 -0.027 A ATOM 32 C LIG 1 5.248 1.287 -1.647 0.00 0.00 +0.011 A ENDBRANCH 24 31 BRANCH 24 33 ATOM 33 C LIG 1 4.133 2.702 0.763 0.00 0.00 +0.014 C ATOM 34 C LIG 1 3.389 2.806 2.076 0.00 0.00 +0.006 C ATOM 35 C LIG 1 4.146 1.550 1.747 0.00 0.00 +0.006 C ENDBRANCH 24 33 ENDBRANCH 20 24 ENDBRANCH 1 22 BRANCH 5 36 ATOM 36 C LIG 1 -3.710 0.647 -1.372 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 N LIG 1 -4.377 1.579 -0.488 0.00 0.00 -0.313 N ATOM 38 C LIG 1 -4.490 2.947 -0.763 0.00 0.00 +0.204 A ATOM 39 N LIG 1 -4.119 3.549 -1.838 0.00 0.00 -0.268 NA ATOM 40 H LIG 1 -4.331 4.543 -1.726 0.00 0.00 +0.190 HD ATOM 41 N LIG 1 -5.068 3.482 0.397 0.00 0.00 -0.314 N ATOM 42 C LIG 1 -5.182 2.492 1.361 0.00 0.00 +0.107 A ATOM 43 C LIG 1 -4.787 1.331 0.818 0.00 0.00 +0.107 A BRANCH 41 44 ATOM 44 C LIG 1 -4.935 4.885 0.767 0.00 0.00 +0.090 C ATOM 45 C LIG 1 -6.011 5.612 1.531 0.00 0.00 +0.027 C ATOM 46 C LIG 1 -5.755 5.953 0.093 0.00 0.00 +0.027 C ENDBRANCH 41 44 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11