REMARK Name = BDB009966 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.570 -1.784 -0.773 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.685 -0.883 -0.201 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.542 -1.045 -0.809 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.339 -2.080 -1.704 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.294 -2.597 -2.488 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.485 -2.015 -2.298 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.773 -0.998 -1.450 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.802 -0.468 -0.684 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.953 -2.514 -1.682 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 4.731 -3.428 0.446 0.00 0.00 +0.122 A ATOM 11 C LIG 1 3.398 -3.210 0.082 0.00 0.00 +0.057 A ATOM 12 C LIG 1 2.972 -1.965 -0.399 0.00 0.00 +0.022 A ATOM 13 C LIG 1 3.909 -0.936 -0.540 0.00 0.00 +0.030 A ATOM 14 C LIG 1 5.244 -1.147 -0.178 0.00 0.00 +0.056 A ATOM 15 C LIG 1 5.653 -2.391 0.321 0.00 0.00 +0.064 A BRANCH 10 17 ATOM 16 C LIG 1 6.352 -5.001 1.200 0.00 0.00 +0.277 C ATOM 17 O LIG 1 4.995 -4.685 0.913 0.00 0.00 -0.495 OA ENDBRANCH 10 17 BRANCH 14 18 ATOM 18 C LIG 1 6.197 -0.085 -0.318 0.00 0.00 +0.099 C ATOM 19 N LIG 1 6.963 0.780 -0.422 0.00 0.00 -0.191 NA ENDBRANCH 14 18 ENDBRANCH 1 12 BRANCH 6 20 ATOM 20 C LIG 1 -3.619 -2.554 -3.131 0.00 0.00 +0.375 C ATOM 21 O LIG 1 -3.568 -3.464 -3.942 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.796 -1.918 -2.914 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 -5.419 -2.377 -3.514 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 -2.063 0.593 0.175 0.00 0.00 -0.324 N ATOM 25 H LIG 1 -1.315 1.278 0.145 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.399 1.202 0.145 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -3.239 2.711 0.376 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 -4.264 0.620 1.267 0.00 0.00 +0.009 C ATOM 29 C LIG 1 -4.816 -0.825 1.095 0.00 0.00 +0.005 C ATOM 30 C LIG 1 -6.082 -0.350 1.835 0.00 0.00 +0.001 C ATOM 31 C LIG 1 -5.755 1.067 1.321 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 0.960 -0.037 0.954 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 1.135 1.433 0.633 0.00 0.00 -0.028 A ATOM 34 C LIG 1 1.365 1.933 -0.657 0.00 0.00 +0.006 A ATOM 35 C LIG 1 1.515 3.306 -0.877 0.00 0.00 +0.013 A ATOM 36 C LIG 1 1.440 4.215 0.187 0.00 0.00 +0.055 A ATOM 37 C LIG 1 1.230 3.719 1.480 0.00 0.00 +0.013 A ATOM 38 C LIG 1 1.081 2.347 1.699 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 1.620 5.696 -0.046 0.00 0.00 +0.417 C ATOM 40 F LIG 1 2.909 6.094 0.127 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.873 6.459 0.800 0.00 0.00 -0.166 F ATOM 42 F LIG 1 1.270 6.085 -1.304 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11