REMARK Name = BDB007398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.179 -0.725 -1.630 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.488 -1.203 -0.322 0.00 0.00 +0.066 C ATOM 3 C LIG 1 -1.940 -0.688 -0.423 0.00 0.00 +0.098 C ATOM 4 C LIG 1 -2.974 -1.624 -1.038 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -3.990 -1.862 -0.111 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -5.073 -2.677 -0.372 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -5.134 -3.269 -1.634 0.00 0.00 +0.078 A ATOM 8 C LIG 1 -4.130 -3.026 -2.586 0.00 0.00 +0.142 A ATOM 9 F LIG 1 -4.197 -3.592 -3.800 0.00 0.00 -0.204 F ATOM 10 CL LIG 1 -6.461 -4.301 -2.013 0.00 0.00 -0.081 Cl ATOM 11 N LIG 1 -3.734 -1.173 1.060 0.00 0.00 -0.284 N ATOM 12 H LIG 1 -4.297 -1.200 1.898 0.00 0.00 +0.155 HD ATOM 13 C LIG 1 -3.045 -2.196 -2.300 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -2.535 -0.478 0.993 0.00 0.00 +0.230 C ATOM 15 O LIG 1 -2.042 0.141 1.922 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -1.782 0.606 -1.257 0.00 0.00 +0.075 C ATOM 17 N LIG 1 -0.796 0.195 -2.284 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.273 0.994 -2.656 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 19 ATOM 19 C LIG 1 -0.317 -2.666 0.059 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.234 -3.001 1.423 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -0.088 -4.330 1.825 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 0.014 -4.709 3.500 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -0.024 -5.348 0.880 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.112 -5.034 -0.474 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.258 -3.705 -0.881 0.00 0.00 +0.004 A ENDBRANCH 2 19 BRANCH 1 27 ATOM 26 O LIG 1 1.696 1.169 -1.790 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 1.503 0.029 -1.369 0.00 0.00 +0.231 C ATOM 28 N LIG 1 2.446 -0.677 -0.654 0.00 0.00 -0.314 N ATOM 29 H LIG 1 2.234 -1.607 -0.315 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 3.694 -0.065 -0.235 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 3.489 0.841 0.981 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 4.806 1.475 1.440 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 5.704 0.449 1.871 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 5.318 0.021 2.654 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 4.597 2.487 2.574 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 3.774 3.565 2.153 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 3.679 4.167 2.912 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 1 27 BRANCH 16 38 ATOM 38 C LIG 1 -1.339 1.857 -0.466 0.00 0.00 +0.025 C BRANCH 38 39 ATOM 39 C LIG 1 -1.191 3.118 -1.329 0.00 0.00 +0.044 C BRANCH 39 40 ATOM 40 C LIG 1 -0.721 4.281 -0.503 0.00 0.00 -0.010 A ATOM 41 S LIG 1 -1.832 5.445 0.079 0.00 0.00 -0.102 S ATOM 42 C LIG 1 -0.591 6.334 0.850 0.00 0.00 +0.045 A ATOM 43 C LIG 1 0.646 5.758 0.670 0.00 0.00 +0.008 A ATOM 44 C LIG 1 0.572 4.571 -0.113 0.00 0.00 +0.011 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 16 38 TORSDOF 11