REMARK Name = BDB011081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.213 -1.020 0.274 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -0.523 -0.053 -0.449 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.119 1.167 -0.192 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.027 0.885 0.818 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.786 1.798 1.443 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.573 3.039 0.990 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.744 3.422 0.001 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.012 2.482 -0.639 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.088 -0.445 1.082 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.356 4.098 1.664 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -4.213 3.760 2.642 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.401 2.835 2.994 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.779 4.894 3.073 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.613 4.988 3.959 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.263 5.940 2.348 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.324 5.370 1.427 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.209 2.957 -1.753 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.820 3.889 -1.565 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.567 4.328 -2.654 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.851 5.445 -2.438 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.258 3.833 -3.911 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.260 2.948 -4.143 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.461 2.554 -3.066 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.010 -2.515 0.122 0.00 0.00 +0.215 C BRANCH 24 25 ATOM 25 C LIG 1 -2.175 -3.317 0.703 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -3.361 -3.513 -0.038 0.00 0.00 +0.058 A ATOM 27 C LIG 1 -4.429 -4.236 0.512 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -4.338 -4.754 1.803 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.184 -4.545 2.554 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.115 -3.828 2.014 0.00 0.00 +0.008 A BRANCH 26 31 ATOM 31 C LIG 1 -3.501 -2.975 -1.362 0.00 0.00 +0.100 C ATOM 32 N LIG 1 -3.549 -2.534 -2.435 0.00 0.00 -0.191 NA ENDBRANCH 26 31 ENDBRANCH 24 25 BRANCH 24 34 ATOM 33 C LIG 1 0.858 -3.986 0.236 0.00 0.00 +0.195 C ATOM 34 O LIG 1 0.233 -2.823 0.767 0.00 0.00 -0.367 OA ENDBRANCH 24 34 ENDBRANCH 1 24 BRANCH 2 35 ATOM 35 C LIG 1 0.635 -0.313 -1.290 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 1.978 -0.364 -0.535 0.00 0.00 +0.009 C ATOM 37 C LIG 1 2.445 1.003 -0.028 0.00 0.00 +0.005 C ATOM 38 C LIG 1 3.718 0.890 0.818 0.00 0.00 +0.003 C ATOM 39 C LIG 1 4.740 -0.133 0.289 0.00 0.00 -0.014 C ATOM 40 C LIG 1 4.789 -1.386 1.169 0.00 0.00 +0.007 C ATOM 41 C LIG 1 4.474 -0.487 -1.175 0.00 0.00 +0.003 C ATOM 42 C LIG 1 3.057 -1.004 -1.433 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 8