REMARK Name = BDB037717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.084 -2.272 2.917 0.00 0.00 +0.140 C ATOM 2 N LIG 1 0.187 -1.671 1.599 0.00 0.00 -0.258 N ATOM 3 C LIG 1 -0.841 -0.970 0.953 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.620 0.023 0.014 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -1.891 0.559 -0.320 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -2.845 -0.087 0.371 0.00 0.00 -0.164 NA ATOM 7 C LIG 1 0.756 0.404 -0.438 0.00 0.00 +0.057 C ATOM 8 C LIG 1 1.618 -0.880 -0.327 0.00 0.00 +0.167 C ATOM 9 N LIG 1 -2.210 -1.059 1.067 0.00 0.00 -0.246 N ATOM 10 C LIG 1 1.492 -1.495 1.090 0.00 0.00 +0.242 C ATOM 11 O LIG 1 2.507 -1.864 1.695 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -2.180 1.637 -1.290 0.00 0.00 +0.268 C ATOM 13 N LIG 1 -3.370 2.345 -1.179 0.00 0.00 -0.277 N ATOM 14 C LIG 1 -4.392 2.228 -0.180 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -5.559 3.081 -0.610 0.00 0.00 +0.014 C ATOM 16 C LIG 1 -5.198 3.691 -1.942 0.00 0.00 +0.043 C ATOM 17 C LIG 1 -5.723 1.594 -0.452 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -3.676 3.449 -2.102 0.00 0.00 +0.180 C ATOM 19 O LIG 1 -1.382 1.914 -2.188 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -2.920 4.670 -1.748 0.00 0.00 +0.085 C ATOM 21 N LIG 1 -2.351 5.643 -1.463 0.00 0.00 -0.195 NA ENDBRANCH 18 20 ENDBRANCH 5 12 BRANCH 9 22 ATOM 22 C LIG 1 -3.077 -2.103 1.606 0.00 0.00 +0.114 C ATOM 23 C LIG 1 -2.764 -3.504 1.076 0.00 0.00 +0.055 C ATOM 24 C LIG 1 -3.759 -4.530 1.615 0.00 0.00 +0.162 C ATOM 25 O LIG 1 -4.419 -4.116 2.811 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 -3.570 -3.407 3.703 0.00 0.00 +0.162 C ATOM 27 C LIG 1 -3.263 -2.034 3.124 0.00 0.00 +0.055 C ENDBRANCH 9 22 BRANCH 8 28 ATOM 28 N LIG 1 3.036 -0.681 -0.627 0.00 0.00 -0.299 N ATOM 29 H LIG 1 3.680 -0.927 0.118 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.483 -0.544 -1.919 0.00 0.00 +0.245 C ATOM 31 O LIG 1 2.732 -0.540 -2.887 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 4.956 -0.428 -2.103 0.00 0.00 +0.037 A ATOM 33 C LIG 1 5.792 0.089 -1.105 0.00 0.00 +0.025 A ATOM 34 C LIG 1 7.178 0.196 -1.320 0.00 0.00 +0.056 A ATOM 35 C LIG 1 7.712 -0.230 -2.546 0.00 0.00 +0.012 A ATOM 36 C LIG 1 6.879 -0.731 -3.547 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.504 -0.824 -3.329 0.00 0.00 +0.013 A BRANCH 34 38 ATOM 38 C LIG 1 8.072 0.742 -0.233 0.00 0.00 +0.417 C ATOM 39 F LIG 1 7.543 1.837 0.381 0.00 0.00 -0.166 F ATOM 40 F LIG 1 8.295 -0.168 0.755 0.00 0.00 -0.166 F ATOM 41 F LIG 1 9.301 1.122 -0.679 0.00 0.00 -0.166 F ENDBRANCH 34 38 ENDBRANCH 30 32 ENDBRANCH 8 28 BRANCH 7 42 ATOM 42 C LIG 1 1.335 1.547 0.386 0.00 0.00 -0.001 C ATOM 43 C LIG 1 0.991 2.983 0.068 0.00 0.00 +0.004 C ATOM 44 C LIG 1 2.376 2.471 -0.202 0.00 0.00 +0.004 C ENDBRANCH 7 42 TORSDOF 7