REMARK Name = BDB012259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.230 1.030 -1.364 0.00 0.00 -0.276 OA ATOM 2 C LIG 1 -1.901 0.006 -0.772 0.00 0.00 +0.214 C ATOM 3 N LIG 1 -0.831 -0.069 0.091 0.00 0.00 -0.312 N ATOM 4 H LIG 1 -0.589 -0.971 0.481 0.00 0.00 +0.149 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.049 1.072 0.330 0.00 0.00 +0.073 C ATOM 6 C LIG 1 1.030 1.263 -0.831 0.00 0.00 +0.023 C ATOM 7 C LIG 1 2.016 0.098 -0.978 0.00 0.00 +0.015 C ATOM 8 C LIG 1 2.391 -0.562 0.360 0.00 0.00 +0.077 C ATOM 9 C LIG 1 2.231 0.408 1.532 0.00 0.00 +0.015 C ATOM 10 C LIG 1 0.792 0.921 1.668 0.00 0.00 +0.023 C BRANCH 8 11 ATOM 11 C LIG 1 3.760 -1.146 0.311 0.00 0.00 +0.221 A ATOM 12 O LIG 1 4.822 -0.286 0.230 0.00 0.00 -0.420 OA ATOM 13 C LIG 1 5.883 -1.156 0.205 0.00 0.00 +0.248 A ATOM 14 N LIG 1 5.501 -2.416 0.266 0.00 0.00 -0.107 NA ATOM 15 N LIG 1 4.123 -2.409 0.335 0.00 0.00 -0.112 NA BRANCH 13 16 ATOM 16 C LIG 1 7.220 -0.584 0.119 0.00 0.00 +0.040 A ATOM 17 C LIG 1 7.430 0.802 0.062 0.00 0.00 +0.033 A ATOM 18 C LIG 1 8.726 1.315 -0.019 0.00 0.00 +0.042 A ATOM 19 CL LIG 1 8.964 3.018 -0.087 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 9.827 0.463 -0.045 0.00 0.00 +0.020 A ATOM 21 C LIG 1 9.633 -0.916 0.010 0.00 0.00 +0.002 A ATOM 22 C LIG 1 8.338 -1.434 0.092 0.00 0.00 +0.013 A ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 2 23 ATOM 23 C LIG 1 -2.660 -1.300 -0.899 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 C LIG 1 -3.788 -1.214 -1.922 0.00 0.00 +0.083 C BRANCH 24 25 ATOM 25 C LIG 1 -5.009 -0.546 -1.330 0.00 0.00 +0.111 A ATOM 26 N LIG 1 -4.958 0.816 -1.211 0.00 0.00 -0.310 N ATOM 27 H LIG 1 -4.108 1.319 -1.462 0.00 0.00 +0.170 HD ATOM 28 C LIG 1 -5.967 1.564 -0.661 0.00 0.00 +0.259 A ATOM 29 O LIG 1 -5.888 2.777 -0.513 0.00 0.00 -0.267 OA ATOM 30 C LIG 1 -7.158 0.804 -0.244 0.00 0.00 +0.065 A ATOM 31 C LIG 1 -7.128 -0.583 -0.410 0.00 0.00 +0.078 A ATOM 32 C LIG 1 -8.245 -1.325 -0.018 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -9.365 -0.692 0.529 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -9.379 0.695 0.690 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -8.272 1.450 0.303 0.00 0.00 +0.015 A ATOM 36 N LIG 1 -6.021 -1.258 -0.953 0.00 0.00 -0.234 NA ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 6