REMARK Name = BDB039206 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.727 0.591 0.713 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.668 -0.238 0.391 0.00 0.00 -0.263 N ATOM 3 C LIG 1 4.314 0.294 0.250 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.236 -0.750 0.107 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.533 -2.131 0.080 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.508 -3.079 -0.031 0.00 0.00 +0.006 A ATOM 7 C LIG 1 1.169 -2.696 -0.147 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.881 -1.325 -0.140 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.291 -0.590 -0.236 0.00 0.00 -0.324 N ATOM 10 C LIG 1 0.049 0.754 -0.157 0.00 0.00 +0.114 A ATOM 11 N LIG 1 1.354 0.890 -0.030 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.963 -2.588 0.232 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.883 -0.370 -0.015 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.944 -1.519 -0.239 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.905 0.252 0.661 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -0.880 1.944 -0.180 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -1.751 2.025 1.077 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -2.618 3.285 1.087 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -3.338 3.559 -0.244 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -3.137 2.456 -1.286 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.665 2.089 -1.494 0.00 0.00 +0.012 C BRANCH 19 22 ATOM 22 C LIG 1 -2.920 4.891 -0.834 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -1.813 5.401 -0.792 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -3.927 5.502 -1.488 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -3.521 6.328 -1.827 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.383 2.719 1.442 0.00 0.00 +0.282 C ATOM 27 O LIG 1 6.320 1.832 1.096 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -1.635 -1.153 -0.408 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.757 -1.933 -1.724 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.083 -1.949 0.836 0.00 0.00 +0.065 C BRANCH 30 31 ATOM 31 C LIG 1 -3.508 -2.436 0.769 0.00 0.00 +0.025 A ATOM 32 C LIG 1 -4.584 -1.565 0.943 0.00 0.00 +0.129 A ATOM 33 F LIG 1 -4.356 -0.264 1.174 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -5.903 -2.010 0.875 0.00 0.00 +0.039 A ATOM 35 C LIG 1 -6.168 -3.355 0.623 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -5.108 -4.242 0.440 0.00 0.00 +0.039 A ATOM 37 C LIG 1 -3.796 -3.779 0.512 0.00 0.00 +0.129 A ATOM 38 F LIG 1 -2.795 -4.648 0.315 0.00 0.00 -0.205 F ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7