REMARK Name = BDB054349 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.244 1.305 -1.631 0.00 0.00 -0.307 N ATOM 2 H LIG 1 0.895 1.796 -0.820 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.338 0.637 -2.426 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.561 0.331 -3.592 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.977 0.317 -1.802 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.138 0.193 -0.420 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.396 -0.109 0.115 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.524 -0.302 -0.706 0.00 0.00 -0.041 A ATOM 9 C LIG 1 -3.335 -0.187 -2.093 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -2.079 0.114 -2.635 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 -4.890 -0.629 -0.078 0.00 0.00 -0.003 C ATOM 12 C LIG 1 -4.799 -1.950 0.742 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -6.138 -2.270 1.431 0.00 0.00 -0.010 C ATOM 14 C LIG 1 -7.232 -2.436 0.368 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -7.376 -1.137 -0.438 0.00 0.00 -0.010 C ATOM 16 C LIG 1 -7.752 0.013 0.506 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -6.661 0.191 1.571 0.00 0.00 -0.010 C ATOM 18 C LIG 1 -6.513 -1.113 2.372 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -6.036 -0.814 -1.120 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -5.324 0.518 0.882 0.00 0.00 +0.015 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 2.466 1.836 -2.192 0.00 0.00 +0.143 C BRANCH 21 24 ATOM 22 C LIG 1 5.571 1.315 -0.042 0.00 0.00 -0.046 A ATOM 23 C LIG 1 4.598 1.172 -1.036 0.00 0.00 +0.012 A ATOM 24 C LIG 1 3.501 2.049 -1.114 0.00 0.00 +0.012 A ATOM 25 C LIG 1 3.379 3.090 -0.176 0.00 0.00 +0.125 A ATOM 26 C LIG 1 4.356 3.243 0.810 0.00 0.00 +0.046 A ATOM 27 C LIG 1 5.445 2.367 0.872 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 O LIG 1 2.264 3.877 -0.297 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 2.199 5.044 0.516 0.00 0.00 +0.277 C ENDBRANCH 25 28 BRANCH 22 30 ATOM 30 C LIG 1 6.729 0.350 0.059 0.00 0.00 +0.049 C BRANCH 30 31 ATOM 31 C LIG 1 6.472 -0.920 0.888 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 6.259 -0.586 2.356 0.00 0.00 +0.308 C ATOM 33 O LIG 1 7.157 -0.639 3.186 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 5.012 -0.192 2.689 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 4.409 -0.074 1.929 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 C LIG 1 5.392 -1.880 0.354 0.00 0.00 +0.015 C BRANCH 36 38 ATOM 37 C LIG 1 6.917 -3.426 -0.998 0.00 0.00 +0.004 C ATOM 38 C LIG 1 5.697 -2.517 -1.007 0.00 0.00 -0.003 C ENDBRANCH 36 38 ENDBRANCH 31 36 ENDBRANCH 30 31 ENDBRANCH 22 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 11