REMARK Name = BDB028964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.277 0.159 0.658 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -2.939 -1.167 1.051 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.848 -1.092 1.890 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.191 -2.109 2.495 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -1.714 -3.272 2.239 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -2.814 -3.511 1.426 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -3.282 -4.863 1.215 0.00 0.00 +0.153 C ATOM 8 N LIG 1 -1.506 0.226 2.026 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.492 -2.477 0.768 0.00 0.00 +0.263 A ATOM 10 O LIG 1 -4.450 -2.659 0.021 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.363 0.996 1.277 0.00 0.00 +0.097 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -6.193 2.148 -0.697 0.00 0.00 +0.198 A ATOM 13 C LIG 1 -5.163 1.713 0.147 0.00 0.00 +0.176 A ATOM 14 F LIG 1 -4.973 2.300 1.340 0.00 0.00 -0.201 F ATOM 15 C LIG 1 -4.330 0.643 -0.221 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -4.531 0.018 -1.458 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -5.572 0.424 -2.302 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.393 1.486 -1.919 0.00 0.00 +0.174 A BRANCH 17 19 ATOM 19 C LIG 1 -5.766 -0.295 -3.583 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.933 0.277 -4.650 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.724 -1.662 -3.504 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.970 -2.170 -4.343 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.764 -2.151 -2.618 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 12 25 ATOM 24 C LIG 1 -6.906 3.924 0.733 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -7.082 3.170 -0.461 0.00 0.00 -0.489 OA ENDBRANCH 12 25 BRANCH 18 26 ATOM 26 O LIG 1 -7.441 1.880 -2.710 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -7.841 2.655 -2.271 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 1 15 BRANCH 8 28 ATOM 28 C LIG 1 -0.430 0.727 2.860 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 0.907 0.677 2.148 0.00 0.00 +0.237 C ATOM 30 N LIG 1 1.428 -0.601 2.028 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.801 -1.372 2.269 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.438 1.712 1.750 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 2.680 -0.976 1.472 0.00 0.00 +0.057 A ATOM 34 C LIG 1 2.965 -2.331 1.293 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 1.855 -3.579 1.718 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 4.193 -2.676 0.757 0.00 0.00 +0.134 A ATOM 37 N LIG 1 5.138 -1.782 0.390 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 4.876 -0.467 0.551 0.00 0.00 +0.123 A ATOM 39 C LIG 1 3.661 -0.048 1.108 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 5.855 0.482 0.203 0.00 0.00 -0.313 N ATOM 41 C LIG 1 5.378 1.515 -0.743 0.00 0.00 +0.122 C ATOM 42 C LIG 1 6.485 2.561 -1.023 0.00 0.00 +0.103 C ATOM 43 N LIG 1 7.793 2.014 -1.445 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 7.745 1.499 -2.811 0.00 0.00 +0.105 C ATOM 45 C LIG 1 8.200 0.967 -0.481 0.00 0.00 +0.103 C ATOM 46 C LIG 1 7.141 -0.125 -0.200 0.00 0.00 +0.122 C ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 8