REMARK Name = BDB005712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.020 0.430 -0.255 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.681 1.650 0.309 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.175 1.556 1.607 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -0.957 2.577 2.532 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -0.231 3.660 2.073 0.00 0.00 +0.112 A ATOM 6 N LIG 1 0.238 3.768 0.807 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.853 0.386 1.800 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 0.016 2.789 -0.107 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.810 -0.251 0.655 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 0.088 4.808 2.958 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.458 4.931 4.180 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -1.129 4.359 4.660 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 0.019 6.070 4.705 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -0.272 6.519 5.801 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 0.878 6.641 3.805 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.891 5.779 2.664 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 0.530 3.041 -1.442 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.907 3.125 -1.690 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.366 3.358 -2.982 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 4.048 3.428 -3.312 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.435 3.514 -3.997 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.095 3.460 -3.802 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.320 3.249 -2.529 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -2.389 -1.447 0.365 0.00 0.00 -0.296 N ATOM 25 C LIG 1 -2.684 -2.342 1.518 0.00 0.00 +0.102 C ATOM 26 C LIG 1 -4.072 -2.939 1.222 0.00 0.00 +0.026 C ATOM 27 C LIG 1 -4.240 -2.753 -0.274 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -3.577 -1.404 -0.504 0.00 0.00 +0.108 C BRANCH 25 29 ATOM 29 C LIG 1 -1.589 -3.415 1.631 0.00 0.00 +0.191 C BRANCH 29 30 ATOM 30 O LIG 1 -1.868 -4.284 2.725 0.00 0.00 -0.290 OA BRANCH 30 31 ATOM 31 C LIG 1 -0.859 -5.265 2.848 0.00 0.00 +0.524 C ATOM 32 F LIG 1 0.336 -4.685 3.067 0.00 0.00 -0.144 F ATOM 33 F LIG 1 -1.152 -6.069 3.889 0.00 0.00 -0.144 F ATOM 34 F LIG 1 -0.797 -6.011 1.727 0.00 0.00 -0.144 F ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 9 24 BRANCH 1 35 ATOM 35 C LIG 1 -0.529 -0.112 -1.512 0.00 0.00 +0.128 C BRANCH 35 40 ATOM 36 C LIG 1 4.261 -0.931 -0.683 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.520 -1.805 -1.700 0.00 0.00 -0.014 C ATOM 38 C LIG 1 3.006 -0.978 -2.893 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.492 -0.744 -2.892 0.00 0.00 +0.005 C ATOM 40 C LIG 1 0.959 -0.509 -1.477 0.00 0.00 +0.009 C ATOM 41 C LIG 1 1.206 -1.744 -0.590 0.00 0.00 +0.005 C ATOM 42 C LIG 1 2.392 -2.602 -1.040 0.00 0.00 +0.003 C ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 8