REMARK Name = BDB010016 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.678 -1.051 -0.308 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.460 -0.383 -0.269 0.00 0.00 -0.312 N ATOM 3 C LIG 1 -0.529 -1.314 -0.543 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.171 -2.459 -0.882 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.396 -3.600 -1.297 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.729 -3.517 -1.362 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.498 -2.454 -1.030 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.921 -1.323 -0.580 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.511 -2.291 -0.724 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.046 0.404 3.096 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.627 0.241 1.666 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.374 -0.306 1.352 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.985 -0.487 0.018 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.887 -0.176 -1.005 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.140 0.356 -0.702 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.507 0.565 0.627 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 2 17 ATOM 17 C LIG 1 0.234 1.057 -0.064 0.00 0.00 +0.116 C ATOM 18 C LIG 1 0.201 1.408 1.427 0.00 0.00 +0.036 C BRANCH 17 19 ATOM 19 C LIG 1 1.114 1.929 -0.955 0.00 0.00 -0.025 A ATOM 20 C LIG 1 2.072 2.820 -0.445 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.858 3.595 -1.304 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.692 3.492 -2.682 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.667 4.441 -3.734 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 1.742 2.625 -3.211 0.00 0.00 +0.020 A ATOM 25 C LIG 1 0.956 1.851 -2.354 0.00 0.00 +0.007 A ENDBRANCH 17 19 ENDBRANCH 2 17 BRANCH 6 26 ATOM 26 C LIG 1 -2.442 -4.755 -1.842 0.00 0.00 +0.375 C ATOM 27 O LIG 1 -1.935 -5.805 -2.199 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.791 -4.627 -1.853 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 -4.100 -5.495 -2.185 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 6 26 BRANCH 8 30 ATOM 30 N LIG 1 -2.702 -0.245 -0.177 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -2.331 0.200 0.653 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 -4.151 -0.441 -0.082 0.00 0.00 +0.072 C ATOM 33 C LIG 1 -4.811 0.929 -0.256 0.00 0.00 +0.028 C BRANCH 32 34 ATOM 34 C LIG 1 -4.467 -1.131 1.226 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -4.221 -0.473 2.565 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -5.628 -0.770 2.124 0.00 0.00 +0.005 C ENDBRANCH 32 34 ENDBRANCH 30 32 ENDBRANCH 8 30 TORSDOF 8