REMARK Name = BDB028975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.159 -2.099 -0.997 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.654 -2.174 0.276 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.785 -1.390 0.343 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.503 -1.331 1.598 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.903 -2.095 2.607 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.747 -2.832 2.386 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.535 -2.104 3.908 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.535 -0.684 1.756 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.982 -0.803 -0.937 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.088 -2.904 1.266 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.958 -1.269 -1.746 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.998 0.121 -1.407 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.273 1.290 -0.688 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.267 2.176 -1.125 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.970 1.913 -2.309 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.695 0.743 -3.025 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.540 0.361 -4.482 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.716 -0.149 -2.577 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.522 3.376 -0.291 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.640 3.920 0.356 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.812 3.839 -0.264 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.571 3.180 -0.416 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.983 4.535 0.454 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.910 2.781 -2.806 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -7.827 3.639 -2.346 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.991 -2.811 -1.481 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.654 -2.108 0.165 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.040 -2.489 0.813 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.294 -2.069 -1.172 0.00 0.00 +0.237 C ATOM 30 O LIG 1 0.925 -1.520 -2.073 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.990 -0.462 0.665 0.00 0.00 +0.123 A ATOM 32 N LIG 1 4.099 -0.509 2.010 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 3.090 -1.061 2.720 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.944 -1.592 2.155 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.739 -2.269 3.183 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.819 -1.561 0.765 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.868 -1.002 0.028 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 7.312 0.998 -0.289 0.00 0.00 +0.135 C ATOM 39 O LIG 1 6.890 2.138 -1.065 0.00 0.00 -0.373 OA ATOM 40 C LIG 1 5.467 2.243 -1.206 0.00 0.00 +0.179 C ATOM 41 C LIG 1 4.742 0.888 -1.267 0.00 0.00 +0.134 C ATOM 42 N LIG 1 5.037 0.084 -0.067 0.00 0.00 -0.310 N ATOM 43 C LIG 1 6.225 0.504 0.695 0.00 0.00 +0.138 C BRANCH 38 45 ATOM 44 C LIG 1 9.730 1.752 -0.482 0.00 0.00 +0.006 C ATOM 45 C LIG 1 8.596 1.372 0.460 0.00 0.00 +0.030 C ENDBRANCH 38 45 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8