REMARK Name = BDB005752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.271 -0.953 0.087 0.00 0.00 +0.197 A ATOM 2 N LIG 1 -0.286 -0.144 -0.451 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.678 1.175 -0.283 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -1.887 1.071 0.400 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -2.593 2.208 0.792 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.014 3.418 0.465 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -0.843 3.533 -0.206 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.156 2.432 -0.610 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.235 -0.232 0.602 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.652 4.705 0.835 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.896 4.756 1.341 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.563 4.027 1.517 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.177 6.052 1.549 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.230 6.486 1.987 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.091 6.800 1.183 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.109 5.873 0.713 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.067 2.693 -1.346 0.00 0.00 +0.022 A ATOM 18 C LIG 1 2.217 3.173 -0.707 0.00 0.00 +0.033 A ATOM 19 C LIG 1 3.369 3.420 -1.446 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 4.797 3.980 -0.678 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.341 3.187 -2.812 0.00 0.00 +0.130 A ATOM 22 N LIG 1 2.248 2.738 -3.475 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 1.135 2.529 -2.730 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 -1.204 -2.303 0.059 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -0.306 -2.763 -0.029 0.00 0.00 +0.150 HD BRANCH 24 27 ATOM 26 C LIG 1 -1.588 -4.462 1.134 0.00 0.00 +0.034 C ATOM 27 C LIG 1 -2.176 -3.074 0.857 0.00 0.00 +0.119 C BRANCH 27 28 ATOM 28 C LIG 1 -3.541 -3.239 0.190 0.00 0.00 +0.061 A ATOM 29 N LIG 1 -4.573 -3.593 1.005 0.00 0.00 -0.258 NA ATOM 30 C LIG 1 -5.788 -3.771 0.441 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -6.038 -3.631 -0.912 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -4.979 -3.286 -1.740 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -3.715 -3.091 -1.187 0.00 0.00 +0.025 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 2 34 ATOM 34 C LIG 1 0.927 -0.617 -1.096 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 2.180 -0.562 -0.203 0.00 0.00 +0.009 C ATOM 36 C LIG 1 3.443 -0.762 -1.064 0.00 0.00 +0.005 C ATOM 37 C LIG 1 4.596 -1.453 -0.333 0.00 0.00 +0.003 C ATOM 38 C LIG 1 4.673 -1.107 1.155 0.00 0.00 -0.014 C ATOM 39 C LIG 1 5.095 0.349 1.372 0.00 0.00 +0.007 C ATOM 40 C LIG 1 3.352 -1.427 1.877 0.00 0.00 +0.003 C ATOM 41 C LIG 1 2.142 -1.574 0.948 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 7