REMARK Name = BDB029159 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.151 -1.330 -1.197 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -0.376 -1.921 -0.083 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -1.632 -1.396 0.129 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.383 -1.868 1.274 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.692 -2.828 2.025 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.419 -3.259 1.678 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -2.349 -3.362 3.197 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.511 -1.471 1.553 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -1.882 -0.442 -0.896 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.276 -2.848 0.659 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -0.754 -0.427 -1.702 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -3.040 0.398 -1.154 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -2.881 1.767 -1.418 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -3.989 2.597 -1.670 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -5.273 2.034 -1.655 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -5.429 0.665 -1.395 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.007 -0.041 -1.383 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -4.325 -0.149 -1.148 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -3.701 4.038 -1.939 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -2.554 4.470 -1.969 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -4.756 4.872 -2.154 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -4.577 5.847 -2.347 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.710 4.524 -2.148 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -6.387 2.805 -1.895 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.164 2.215 -1.823 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 1.449 -1.636 -1.770 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 2.849 -1.237 0.177 0.00 0.00 -0.283 N ATOM 28 H LIG 1 2.241 -1.954 0.581 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 2.562 -0.840 -1.119 0.00 0.00 +0.237 C ATOM 30 O LIG 1 3.145 0.039 -1.751 0.00 0.00 -0.274 OA BRANCH 27 33 ATOM 31 C LIG 1 5.676 0.790 1.590 0.00 0.00 +0.122 A ATOM 32 C LIG 1 4.715 0.312 0.691 0.00 0.00 +0.070 A ATOM 33 C LIG 1 3.840 -0.722 1.052 0.00 0.00 +0.055 A ATOM 34 C LIG 1 3.953 -1.271 2.344 0.00 0.00 +0.062 A ATOM 35 CL LIG 1 2.925 -2.559 2.872 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 4.911 -0.800 3.244 0.00 0.00 +0.025 A ATOM 37 C LIG 1 5.769 0.228 2.863 0.00 0.00 +0.047 A BRANCH 31 39 ATOM 38 C LIG 1 6.499 2.436 0.080 0.00 0.00 +0.277 C ATOM 39 O LIG 1 6.577 1.792 1.347 0.00 0.00 -0.495 OA ENDBRANCH 31 39 ENDBRANCH 27 33 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7