REMARK Name = BDB040297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.640 0.900 1.465 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.351 -0.467 1.691 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.120 -1.039 1.312 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.183 -0.200 0.715 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.195 -0.502 0.221 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.664 0.781 -0.292 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.698 1.778 -0.128 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.718 2.965 -0.398 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.468 1.144 0.502 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.674 1.717 0.860 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.955 0.939 -0.868 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.846 -0.146 -0.930 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -5.163 -0.056 -1.447 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -5.549 1.204 -1.933 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -4.679 2.294 -1.907 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.396 2.161 -1.376 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -6.170 -1.327 -1.407 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -7.148 -1.496 -2.623 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -6.127 -2.460 -3.258 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -5.257 -1.892 -4.124 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -6.657 -3.531 -3.888 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -5.584 -2.719 -1.841 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -6.926 -1.351 -0.058 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -6.003 -1.506 1.103 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -5.751 -0.551 2.055 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.331 0.760 2.165 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -4.805 -1.078 2.879 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -4.488 -2.283 2.468 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -5.248 -2.557 1.357 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 0.817 -2.491 1.574 0.00 0.00 +0.418 C ATOM 31 F LIG 1 0.247 -3.107 0.503 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.920 -3.225 1.885 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.049 -2.653 2.610 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 3.976 1.484 1.887 0.00 0.00 +0.119 C BRANCH 34 40 ATOM 35 C LIG 1 6.804 0.844 -0.086 0.00 0.00 +0.070 C ATOM 36 N LIG 1 7.274 0.919 1.315 0.00 0.00 -0.311 NA ATOM 37 H LIG 1 6.759 0.223 1.853 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 6.986 2.251 1.876 0.00 0.00 +0.096 C ATOM 39 C LIG 1 5.777 2.983 1.246 0.00 0.00 +0.100 C ATOM 40 N LIG 1 4.704 2.096 0.767 0.00 0.00 -0.295 NA ATOM 41 C LIG 1 5.260 1.091 -0.172 0.00 0.00 +0.103 C BRANCH 35 43 ATOM 42 C LIG 1 8.732 -0.734 -0.663 0.00 0.00 +0.009 C ATOM 43 C LIG 1 7.214 -0.514 -0.720 0.00 0.00 +0.001 C ATOM 44 C LIG 1 6.754 -0.627 -2.179 0.00 0.00 +0.009 C ENDBRANCH 35 43 ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 8