REMARK Name = BDB005302 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.147 -0.268 0.678 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.095 -0.883 0.466 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.013 0.115 0.560 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.472 0.337 0.485 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.526 1.788 0.876 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.230 2.357 1.038 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.901 3.499 1.313 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.324 1.252 0.844 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.010 1.039 0.886 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.757 2.485 1.087 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -3.799 3.878 1.244 0.00 0.00 +0.043 A ATOM 12 C LIG 1 -5.012 4.547 1.443 0.00 0.00 +0.043 A ATOM 13 CL LIG 1 -5.027 6.259 1.625 0.00 0.00 -0.083 Cl ATOM 14 C LIG 1 -6.211 3.846 1.490 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.194 2.465 1.344 0.00 0.00 +0.003 A ATOM 16 C LIG 1 -4.980 1.794 1.147 0.00 0.00 +0.023 A ENDBRANCH 5 10 BRANCH 4 17 ATOM 17 C LIG 1 -3.040 0.091 -0.907 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -2.606 0.831 -2.022 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -3.135 0.591 -3.293 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.106 -0.391 -3.463 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -4.757 -0.690 -5.026 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -4.552 -1.135 -2.373 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -4.022 -0.895 -1.102 0.00 0.00 +0.007 A ENDBRANCH 4 17 BRANCH 1 25 ATOM 24 C LIG 1 2.832 -1.864 1.648 0.00 0.00 +0.131 A ATOM 25 C LIG 1 2.443 -0.945 0.657 0.00 0.00 +0.060 A ATOM 26 C LIG 1 3.341 -0.643 -0.374 0.00 0.00 +0.028 A ATOM 27 C LIG 1 4.585 -1.280 -0.424 0.00 0.00 +0.038 A ATOM 28 C LIG 1 4.936 -2.245 0.525 0.00 0.00 +0.016 A ATOM 29 C LIG 1 4.056 -2.534 1.567 0.00 0.00 +0.047 A BRANCH 27 30 ATOM 30 C LIG 1 5.518 -0.988 -1.528 0.00 0.00 +0.246 C ATOM 31 N LIG 1 6.089 0.279 -1.606 0.00 0.00 -0.304 N ATOM 32 C LIG 1 6.932 0.595 -2.747 0.00 0.00 +0.132 C ATOM 33 C LIG 1 5.955 1.328 -0.604 0.00 0.00 +0.132 C ATOM 34 O LIG 1 5.728 -1.897 -2.331 0.00 0.00 -0.270 OA ENDBRANCH 27 30 BRANCH 24 36 ATOM 35 C LIG 1 2.134 -1.248 3.748 0.00 0.00 +0.277 C ATOM 36 O LIG 1 1.998 -2.197 2.688 0.00 0.00 -0.494 OA ENDBRANCH 24 36 ENDBRANCH 1 25 BRANCH 2 37 ATOM 37 C LIG 1 -0.308 -2.300 0.188 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -1.410 -2.921 1.047 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -0.521 -2.566 -1.301 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6