REMARK Name = BDB005383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.235 -0.402 -0.241 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.039 -0.265 -0.960 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.953 -0.500 -0.059 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.430 -0.545 0.032 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.567 -1.077 1.427 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.325 -1.141 2.118 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.107 -1.387 3.293 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.343 -0.801 1.119 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.002 -0.710 1.031 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.767 -1.680 1.910 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -3.742 -2.796 2.767 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -2.580 -3.408 3.048 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.923 -3.371 3.246 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -4.875 -4.752 4.276 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.159 -2.852 2.871 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.209 -1.767 2.002 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.025 -1.194 1.521 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.066 0.823 -0.163 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.788 1.899 0.700 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.381 3.148 0.499 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.259 3.336 -0.564 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.990 4.872 -0.812 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.551 2.284 -1.429 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.957 1.034 -1.230 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 27 ATOM 25 C LIG 1 4.627 1.106 -0.884 0.00 0.00 -0.038 A ATOM 26 C LIG 1 3.325 0.899 -0.399 0.00 0.00 +0.019 A ATOM 27 C LIG 1 2.577 -0.219 -0.792 0.00 0.00 +0.059 A ATOM 28 C LIG 1 3.156 -1.148 -1.667 0.00 0.00 +0.131 A ATOM 29 C LIG 1 4.432 -0.933 -2.189 0.00 0.00 +0.046 A ATOM 30 C LIG 1 5.165 0.189 -1.798 0.00 0.00 +0.008 A BRANCH 28 31 ATOM 31 O LIG 1 2.462 -2.252 -2.094 0.00 0.00 -0.494 OA ATOM 32 C LIG 1 2.701 -3.348 -1.206 0.00 0.00 +0.277 C ENDBRANCH 28 31 BRANCH 25 33 ATOM 33 C LIG 1 5.427 2.318 -0.459 0.00 0.00 +0.130 C BRANCH 33 37 ATOM 34 C LIG 1 5.868 1.490 3.225 0.00 0.00 +0.128 C ATOM 35 N LIG 1 5.864 1.438 1.784 0.00 0.00 -0.318 N ATOM 36 H LIG 1 5.760 0.528 1.351 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 5.502 2.544 1.043 0.00 0.00 +0.217 C ATOM 38 O LIG 1 5.310 3.652 1.538 0.00 0.00 -0.275 OA ENDBRANCH 33 37 ENDBRANCH 25 33 ENDBRANCH 1 27 BRANCH 2 39 ATOM 39 C LIG 1 -0.066 0.083 -2.373 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.345 1.571 -2.572 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -1.056 -0.795 -3.138 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7