REMARK Name = BDB030903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.061 -0.348 1.253 0.00 0.00 +0.053 A ATOM 2 C LIG 1 3.069 -1.153 0.086 0.00 0.00 +0.072 A ATOM 3 C LIG 1 1.930 -1.128 -0.749 0.00 0.00 +0.064 A ATOM 4 C LIG 1 0.836 -0.298 -0.499 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.109 -0.498 -1.552 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.404 -1.474 -2.381 0.00 0.00 +0.093 A ATOM 7 C LIG 1 0.866 0.528 0.639 0.00 0.00 +0.012 A ATOM 8 N LIG 1 1.629 -1.841 -1.892 0.00 0.00 -0.359 N ATOM 9 H LIG 1 2.217 -2.556 -2.300 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 1.969 0.488 1.502 0.00 0.00 +0.025 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -1.410 0.121 -1.743 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.725 0.876 -2.849 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -3.006 1.375 -2.849 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.895 1.169 -1.858 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -3.494 0.424 -0.823 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -2.271 -0.099 -0.725 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -0.793 1.153 -3.969 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.582 0.070 -4.768 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.436 1.580 -3.572 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -1.252 2.128 -4.808 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -4.349 0.149 0.230 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -3.761 -0.177 0.989 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -5.304 1.206 0.581 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.551 1.188 2.110 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -6.137 -0.056 2.632 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -5.393 -0.710 2.873 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -7.028 -0.720 1.673 0.00 0.00 +0.081 C ATOM 28 C LIG 1 -7.676 0.243 0.684 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -6.635 0.984 -0.161 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 4.396 0.293 3.280 0.00 0.00 +0.404 C ATOM 31 N LIG 1 4.150 -0.428 2.148 0.00 0.00 -0.250 N ATOM 32 H LIG 1 4.831 -1.172 1.986 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 3.748 1.223 3.735 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 5.913 0.478 5.056 0.00 0.00 +0.282 C ATOM 35 O LIG 1 5.535 -0.186 3.849 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 S LIG 1 4.476 -2.186 -0.409 0.00 0.00 -0.005 S ATOM 37 O LIG 1 5.240 -2.637 0.997 0.00 0.00 -0.157 OA BRANCH 36 38 ATOM 38 C LIG 1 5.508 -0.860 -1.174 0.00 0.00 +0.065 C ATOM 39 C LIG 1 4.936 -0.436 -2.522 0.00 0.00 +0.020 C ATOM 40 C LIG 1 6.933 -1.381 -1.351 0.00 0.00 +0.020 C ENDBRANCH 36 38 ENDBRANCH 2 36 TORSDOF 8