REMARK Name = BDB023529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.268 -0.433 1.833 0.00 0.00 -0.008 A ATOM 2 C LIG 1 1.098 0.355 1.929 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.022 0.053 1.113 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.277 0.726 1.006 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.007 0.058 0.043 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.260 -1.048 -0.555 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.605 1.697 1.662 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.038 -0.996 0.204 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.163 -1.783 0.106 0.00 0.00 +0.132 A ATOM 10 F LIG 1 1.213 -2.805 -0.757 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.274 -1.508 0.909 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.058 -0.866 -2.067 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.754 -1.667 -2.993 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.602 -1.480 -4.370 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.753 -0.487 -4.844 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.589 -0.244 -6.535 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.050 0.321 -3.955 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.205 0.136 -2.578 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.483 -0.090 2.695 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.500 -1.222 2.894 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 5.028 4.554 1.466 0.00 0.00 +0.172 C ATOM 22 N LIG 1 4.774 3.134 1.478 0.00 0.00 -0.274 N ATOM 23 N LIG 1 5.209 2.373 0.458 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 4.794 1.148 0.779 0.00 0.00 +0.141 A ATOM 25 C LIG 1 4.096 1.107 2.016 0.00 0.00 +0.025 A ATOM 26 C LIG 1 4.113 2.426 2.438 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 2.999 0.242 4.002 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 3.746 0.642 4.479 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.887 -2.310 -0.282 0.00 0.00 -0.344 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.624 -2.543 0.940 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -1.852 -2.667 2.274 0.00 0.00 +0.063 C ATOM 32 C LIG 1 -2.768 -3.848 2.648 0.00 0.00 +0.119 C ATOM 33 C LIG 1 -3.060 -4.014 1.146 0.00 0.00 +0.063 C BRANCH 32 34 ATOM 34 O LIG 1 -3.890 -3.556 3.491 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 -4.381 -2.843 3.056 0.00 0.00 +0.210 HD ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -3.319 0.498 -0.415 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.286 1.461 -1.582 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -3.831 1.030 -2.750 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -3.736 1.853 -3.823 0.00 0.00 +0.131 A ATOM 40 C LIG 1 -3.157 3.111 -3.780 0.00 0.00 +0.059 A ATOM 41 CL LIG 1 -3.063 4.087 -5.184 0.00 0.00 -0.082 Cl ATOM 42 C LIG 1 -2.641 3.556 -2.571 0.00 0.00 +0.023 A ATOM 43 C LIG 1 -2.699 2.720 -1.456 0.00 0.00 +0.026 A ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 9