REMARK Name = BDB030935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.325 -0.685 0.551 0.00 0.00 +0.042 A ATOM 2 C LIG 1 4.071 -1.367 -0.672 0.00 0.00 +0.006 A ATOM 3 C LIG 1 2.924 -0.960 -1.401 0.00 0.00 +0.052 A ATOM 4 C LIG 1 2.088 0.082 -0.999 0.00 0.00 +0.009 A ATOM 5 C LIG 1 1.061 0.228 -1.983 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.262 -0.756 -2.927 0.00 0.00 +0.093 A ATOM 7 C LIG 1 2.384 0.755 0.197 0.00 0.00 +0.012 A ATOM 8 N LIG 1 2.388 -1.453 -2.575 0.00 0.00 -0.360 N ATOM 9 H LIG 1 2.754 -2.239 -3.093 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.491 0.361 0.956 0.00 0.00 +0.024 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -0.053 1.162 -2.010 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -0.277 2.038 -3.047 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -1.394 2.826 -2.895 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -2.210 2.779 -1.825 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -1.894 1.915 -0.854 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -0.842 1.099 -0.913 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.584 2.157 -4.249 0.00 0.00 +0.421 C ATOM 18 F LIG 1 1.915 2.235 -3.976 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.431 1.119 -5.119 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.308 3.275 -4.984 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -2.666 1.828 0.282 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.451 0.966 0.774 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -4.093 2.125 0.181 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -4.678 2.150 1.616 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -4.728 0.809 2.213 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -5.056 0.872 3.175 0.00 0.00 +0.123 HD ATOM 27 C LIG 1 -5.524 -0.158 1.437 0.00 0.00 +0.014 C ATOM 28 C LIG 1 -4.652 -1.415 1.275 0.00 0.00 +0.027 C ATOM 29 C LIG 1 -6.783 -0.536 2.237 0.00 0.00 +0.027 C ATOM 30 C LIG 1 -5.955 0.381 0.053 0.00 0.00 +0.023 C ATOM 31 C LIG 1 -4.818 1.081 -0.693 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 33 ATOM 32 C LIG 1 5.889 -0.555 2.511 0.00 0.00 +0.404 C ATOM 33 N LIG 1 5.416 -1.097 1.348 0.00 0.00 -0.251 N ATOM 34 H LIG 1 5.924 -1.932 1.101 0.00 0.00 +0.158 HD ATOM 35 O LIG 1 5.505 0.442 3.100 0.00 0.00 -0.226 OA BRANCH 32 37 ATOM 36 C LIG 1 7.525 -0.890 4.153 0.00 0.00 +0.282 C ATOM 37 O LIG 1 6.925 -1.331 2.933 0.00 0.00 -0.453 OA ENDBRANCH 32 37 ENDBRANCH 1 33 BRANCH 2 38 ATOM 38 C LIG 1 4.972 -2.467 -1.192 0.00 0.00 +0.152 C BRANCH 38 39 ATOM 39 C LIG 1 4.705 -3.828 -0.577 0.00 0.00 +0.394 C ATOM 40 F LIG 1 5.495 -4.758 -1.165 0.00 0.00 -0.170 F ATOM 41 F LIG 1 3.426 -4.222 -0.750 0.00 0.00 -0.170 F ATOM 42 F LIG 1 4.989 -3.844 0.743 0.00 0.00 -0.170 F ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 8