REMARK Name = BDB029243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.365 -2.132 0.027 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.947 -1.546 -1.063 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.984 -0.754 -0.620 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.749 -0.016 -1.603 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.315 -0.243 -2.915 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.245 -1.077 -3.205 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -5.016 0.442 -3.979 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.678 0.733 -1.313 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.033 -0.857 0.797 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.531 -1.735 -2.338 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.013 -1.720 1.166 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.928 -0.238 1.757 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.314 -0.324 1.584 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.184 0.296 2.490 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.668 0.983 3.599 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.281 1.065 3.771 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -4.591 1.897 5.119 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.416 0.459 2.857 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.638 0.184 2.221 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -9.128 -0.792 1.672 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -9.414 1.247 2.604 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -10.357 1.217 2.230 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.992 2.172 2.626 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.482 1.561 4.541 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.392 1.225 4.425 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -1.255 -3.065 -0.024 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.347 -1.784 -1.323 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.414 -1.802 -2.006 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.079 -2.349 -0.087 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.820 -2.327 0.893 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.756 -0.214 -1.353 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.774 0.325 -2.592 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.696 0.155 -3.387 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.559 -0.533 -3.011 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.263 -0.689 -4.134 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.513 -1.081 -1.728 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.631 -0.913 -0.905 0.00 0.00 +0.068 A BRANCH 31 43 ATOM 38 C LIG 1 9.089 3.198 0.936 0.00 0.00 +0.104 C ATOM 39 N LIG 1 8.409 1.923 1.138 0.00 0.00 -0.304 NA ATOM 40 C LIG 1 8.425 1.119 -0.107 0.00 0.00 +0.093 C ATOM 41 C LIG 1 6.939 0.776 0.158 0.00 0.00 +0.013 C ATOM 42 C LIG 1 5.994 0.755 -1.038 0.00 0.00 +0.116 C ATOM 43 N LIG 1 4.869 -0.051 -0.577 0.00 0.00 -0.315 N ATOM 44 C LIG 1 5.110 -0.653 0.727 0.00 0.00 +0.107 C ATOM 45 C LIG 1 6.619 -0.502 0.932 0.00 0.00 +0.030 C ATOM 46 C LIG 1 6.940 2.085 0.997 0.00 0.00 +0.093 C ENDBRANCH 31 43 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7