REMARK Name = BDB040944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.565 1.333 0.709 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.176 0.268 0.030 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.491 -0.796 -0.522 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.477 -1.762 -0.813 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.698 -1.320 -0.490 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -2.294 -3.135 -1.343 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.010 -0.815 -0.658 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.527 0.627 -0.529 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.525 -0.002 -0.188 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.160 1.415 0.617 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.514 2.139 1.361 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 0.532 -1.813 0.361 0.00 0.00 -0.037 A ATOM 13 C LIG 1 1.427 -2.805 -0.088 0.00 0.00 +0.007 A ATOM 14 C LIG 1 1.982 -3.728 0.799 0.00 0.00 +0.038 A ATOM 15 C LIG 1 1.651 -3.667 2.145 0.00 0.00 +0.123 A ATOM 16 F LIG 1 2.183 -4.551 2.999 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.777 -2.697 2.619 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.223 -1.771 1.733 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -4.635 0.881 -0.299 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.935 0.369 -0.182 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -7.038 1.214 -0.319 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -6.850 2.568 -0.594 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.561 3.077 -0.745 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -4.453 2.236 -0.608 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.979 0.711 -0.358 0.00 0.00 -0.299 N ATOM 26 H LIG 1 2.302 1.284 0.416 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.848 0.322 -1.349 0.00 0.00 +0.245 C ATOM 28 O LIG 1 2.467 -0.142 -2.417 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 4.298 0.509 -1.073 0.00 0.00 +0.038 A ATOM 30 C LIG 1 5.169 0.648 -2.163 0.00 0.00 +0.035 A ATOM 31 C LIG 1 6.536 0.853 -1.964 0.00 0.00 +0.025 A ATOM 32 C LIG 1 7.038 0.806 -0.660 0.00 0.00 +0.023 A ATOM 33 C LIG 1 6.182 0.651 0.432 0.00 0.00 +0.003 A ATOM 34 C LIG 1 4.810 0.507 0.229 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 N LIG 1 7.413 0.879 -3.054 0.00 0.00 -0.358 N ATOM 36 H LIG 1 6.990 1.202 -3.919 0.00 0.00 +0.142 HD ATOM 37 H LIG 1 8.300 1.333 -2.864 0.00 0.00 +0.142 HD ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 38 C LIG 1 -2.081 1.328 3.140 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.199 2.066 1.812 0.00 0.00 +0.112 C ENDBRANCH 1 39 TORSDOF 6