REMARK Name = BDB019964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.316 -1.968 0.316 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.933 -2.047 0.134 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.175 -0.876 0.086 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.790 0.371 0.257 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -2.177 0.477 0.421 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -2.929 -0.712 0.453 0.00 0.00 +0.013 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.359 -5.529 1.893 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -4.469 -4.731 1.084 0.00 0.00 -0.273 N ATOM 9 N LIG 1 -4.133 -5.158 -0.144 0.00 0.00 -0.167 NA ATOM 10 C LIG 1 -3.292 -4.211 -0.614 0.00 0.00 +0.173 A ATOM 11 C LIG 1 -3.116 -3.174 0.350 0.00 0.00 +0.032 A ATOM 12 C LIG 1 -3.898 -3.542 1.424 0.00 0.00 +0.117 A BRANCH 10 13 ATOM 13 C LIG 1 -2.666 -4.279 -1.981 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -3.211 -5.233 -2.783 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.332 -4.544 -1.913 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -2.789 -3.100 -2.653 0.00 0.00 -0.164 F ENDBRANCH 10 13 ENDBRANCH 1 11 BRANCH 3 17 ATOM 17 C LIG 1 1.292 -0.968 -0.111 0.00 0.00 +0.245 C ATOM 18 N LIG 1 1.845 0.020 -0.893 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.252 0.693 -1.360 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.925 -1.879 0.408 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.278 0.189 -1.004 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 3.815 1.006 0.163 0.00 0.00 -0.025 A ATOM 23 C LIG 1 3.224 2.225 0.544 0.00 0.00 +0.027 A ATOM 24 C LIG 1 3.712 2.948 1.637 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 2.899 4.415 2.056 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 4.812 2.469 2.355 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 5.467 3.308 3.716 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 5.415 1.267 1.978 0.00 0.00 +0.022 A ATOM 29 C LIG 1 4.920 0.541 0.892 0.00 0.00 +0.007 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 3.593 0.877 -2.307 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.594 0.090 -3.596 0.00 0.00 +0.006 C ATOM 32 C LIG 1 4.890 0.601 -3.030 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 3 17 BRANCH 5 33 ATOM 33 C LIG 1 -2.904 1.802 0.563 0.00 0.00 +0.142 C BRANCH 33 34 ATOM 34 N LIG 1 -2.071 2.978 0.390 0.00 0.00 -0.305 N ATOM 35 C LIG 1 -1.489 3.366 -0.784 0.00 0.00 +0.149 C ATOM 36 N LIG 1 -1.618 2.887 -1.962 0.00 0.00 -0.280 NA ATOM 37 H LIG 1 -2.287 2.118 -1.953 0.00 0.00 +0.189 HD ATOM 38 S LIG 1 -0.380 4.702 -0.540 0.00 0.00 -0.089 S ATOM 39 C LIG 1 -1.001 4.993 1.140 0.00 0.00 +0.096 C ATOM 40 C LIG 1 -1.541 3.636 1.584 0.00 0.00 +0.118 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8