REMARK Name = BDB055973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.326 0.801 2.264 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.770 1.380 3.555 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.015 1.908 3.943 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.907 0.629 4.229 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.124 0.249 2.412 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -1.909 1.223 3.119 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -1.826 2.069 2.642 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -1.792 -0.014 1.051 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.992 -0.991 1.117 0.00 0.00 +0.080 C BRANCH 9 12 ATOM 10 N LIG 1 -3.714 -0.379 -1.162 0.00 0.00 -0.315 N ATOM 11 H LIG 1 -3.649 0.577 -0.843 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 -3.402 -1.406 -0.302 0.00 0.00 +0.216 C ATOM 13 O LIG 1 -3.446 -2.590 -0.630 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 -4.087 -0.597 -2.548 0.00 0.00 +0.107 C BRANCH 14 16 ATOM 15 C LIG 1 -5.785 -0.124 -4.340 0.00 0.00 +0.009 C ATOM 16 C LIG 1 -5.528 -0.147 -2.831 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -6.548 -1.056 -2.143 0.00 0.00 +0.009 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 9 12 BRANCH 9 18 ATOM 18 C LIG 1 -4.189 -0.551 2.000 0.00 0.00 -0.005 C ATOM 19 C LIG 1 -5.248 -1.657 2.099 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -4.854 0.765 1.594 0.00 0.00 +0.008 C ENDBRANCH 9 18 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 21 ATOM 21 C LIG 1 1.331 -0.293 1.779 0.00 0.00 +0.106 C BRANCH 21 22 ATOM 22 N LIG 1 2.308 0.179 0.770 0.00 0.00 -0.286 NA ATOM 23 C LIG 1 3.137 -0.896 0.164 0.00 0.00 +0.033 C ATOM 24 C LIG 1 4.017 -1.666 1.173 0.00 0.00 +0.029 C ATOM 25 C LIG 1 2.246 -1.921 -0.578 0.00 0.00 +0.029 C ATOM 26 C LIG 1 4.039 -0.241 -0.920 0.00 0.00 +0.135 C ATOM 27 N LIG 1 4.869 0.841 -0.411 0.00 0.00 -0.267 N ATOM 28 C LIG 1 4.246 1.794 0.406 0.00 0.00 +0.234 C ATOM 29 O LIG 1 4.579 2.982 0.451 0.00 0.00 -0.274 OA ATOM 30 C LIG 1 3.150 1.267 1.340 0.00 0.00 +0.181 C BRANCH 27 31 ATOM 31 C LIG 1 6.054 1.210 -1.127 0.00 0.00 +0.055 A ATOM 32 C LIG 1 7.196 1.712 -0.465 0.00 0.00 +0.062 A ATOM 33 CL LIG 1 7.338 1.740 1.264 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 8.329 2.094 -1.192 0.00 0.00 +0.022 A ATOM 35 C LIG 1 8.351 1.964 -2.581 0.00 0.00 +0.002 A ATOM 36 C LIG 1 7.247 1.437 -3.243 0.00 0.00 +0.002 A ATOM 37 C LIG 1 6.111 1.056 -2.523 0.00 0.00 +0.025 A ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 12