REMARK Name = BDB010521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.403 0.150 -0.018 0.00 0.00 +0.199 A ATOM 2 N LIG 1 0.066 0.221 -0.379 0.00 0.00 -0.309 N ATOM 3 C LIG 1 -0.384 1.485 -0.064 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.696 2.064 0.585 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.692 3.294 1.124 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.481 3.920 0.966 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.581 3.464 0.339 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.549 2.230 -0.214 0.00 0.00 +0.101 A ATOM 9 N LIG 1 1.776 1.242 0.601 0.00 0.00 -0.195 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.550 5.278 1.551 0.00 0.00 +0.220 A ATOM 11 N LIG 1 0.535 5.783 2.161 0.00 0.00 -0.269 N ATOM 12 H LIG 1 1.432 5.338 2.274 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 0.205 7.007 2.593 0.00 0.00 +0.440 A ATOM 14 O LIG 1 0.935 7.777 3.195 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.100 7.253 2.244 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -1.562 6.083 1.556 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.745 1.826 -0.939 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.939 1.558 -0.252 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -5.087 1.183 -0.949 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.531 0.827 -0.085 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -5.071 1.084 -2.338 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.900 1.372 -3.038 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.748 1.746 -2.343 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 2.160 -0.933 -0.302 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.736 -1.833 -0.517 0.00 0.00 +0.150 HD BRANCH 24 27 ATOM 26 C LIG 1 3.431 -1.171 1.790 0.00 0.00 +0.039 C ATOM 27 C LIG 1 3.523 -1.113 0.247 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 C LIG 1 4.504 -0.070 -0.311 0.00 0.00 -0.022 A ATOM 29 C LIG 1 5.481 0.548 0.488 0.00 0.00 +0.006 A ATOM 30 C LIG 1 6.383 1.468 -0.056 0.00 0.00 +0.000 A ATOM 31 C LIG 1 6.329 1.788 -1.409 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.372 1.191 -2.221 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.471 0.272 -1.678 0.00 0.00 +0.006 A ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 4.009 -2.519 -0.254 0.00 0.00 +0.186 C BRANCH 34 35 ATOM 35 O LIG 1 3.048 -3.546 0.046 0.00 0.00 -0.393 OA ATOM 36 H LIG 1 3.168 -3.784 0.982 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 37 ATOM 37 C LIG 1 -0.680 -0.872 -0.981 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.034 -2.012 -0.001 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.415 -3.272 -0.805 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -2.260 -4.230 0.024 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.610 -3.597 0.405 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -4.167 -4.259 1.666 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.518 -2.069 0.563 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.130 -1.619 1.010 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 9