REMARK Name = BDB040330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.226 1.102 1.107 0.00 0.00 +0.029 A ATOM 2 C LIG 1 -4.032 0.665 0.053 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -3.516 0.147 -1.153 0.00 0.00 -0.037 A ATOM 4 C LIG 1 -2.111 0.118 -1.267 0.00 0.00 +0.027 A ATOM 5 C LIG 1 -1.252 0.588 -0.259 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -1.837 1.084 0.911 0.00 0.00 +0.046 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 0.160 0.557 -0.439 0.00 0.00 -0.263 N ATOM 8 C LIG 1 1.129 0.913 0.507 0.00 0.00 +0.251 C ATOM 9 O LIG 1 1.029 1.272 1.666 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.437 0.767 -0.144 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.693 1.009 0.381 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.802 0.791 -0.448 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.605 0.326 -1.771 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.318 0.084 -2.289 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.238 0.318 -1.444 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.774 0.154 -1.697 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.109 -0.419 -3.692 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.471 -1.622 -3.713 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.258 -0.586 -4.399 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.330 0.421 -4.427 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.206 1.023 0.071 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.881 -0.257 0.286 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.261 -0.858 0.830 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.229 -0.097 0.873 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.127 0.114 2.409 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.180 -1.415 2.598 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.764 -1.528 1.176 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.180 0.775 0.077 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 5 7 BRANCH 3 29 ATOM 29 C LIG 1 -4.500 -0.422 -2.315 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.776 0.436 -2.661 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -4.941 1.139 -3.744 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -4.074 -0.130 -3.805 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.782 -1.921 -2.078 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -5.535 -2.175 -0.816 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -5.021 -2.744 0.321 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.687 -3.235 0.539 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -6.031 -2.751 1.233 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -7.108 -2.228 0.697 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -6.800 -1.873 -0.594 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 3 29 BRANCH 1 40 ATOM 40 N LIG 1 -3.728 1.652 2.286 0.00 0.00 -0.341 N ATOM 41 H LIG 1 -3.042 1.682 3.036 0.00 0.00 +0.146 HD BRANCH 40 43 ATOM 42 C LIG 1 -5.986 2.588 2.270 0.00 0.00 +0.027 C ATOM 43 C LIG 1 -5.105 1.428 2.729 0.00 0.00 +0.064 C ATOM 44 C LIG 1 -5.126 1.332 4.256 0.00 0.00 +0.027 C ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 10