REMARK Name = BDB030343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.682 -2.582 1.054 0.00 0.00 -0.004 A ATOM 2 C LIG 1 0.149 -3.551 0.499 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.391 -4.563 -0.198 0.00 0.00 -0.202 F ATOM 4 C LIG 1 1.535 -3.484 0.646 0.00 0.00 +0.180 A ATOM 5 F LIG 1 2.269 -4.430 0.040 0.00 0.00 -0.200 F ATOM 6 C LIG 1 2.155 -2.438 1.352 0.00 0.00 +0.082 A ATOM 7 C LIG 1 1.314 -1.413 1.858 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -0.086 -1.515 1.739 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 1.898 -0.210 2.524 0.00 0.00 +0.243 C ATOM 10 O LIG 1 3.030 -0.220 2.993 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 1.151 0.937 2.548 0.00 0.00 -0.325 N ATOM 12 H LIG 1 1.621 1.766 2.891 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 0.357 1.096 1.939 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 3.561 -2.372 1.523 0.00 0.00 -0.309 N ATOM 15 H LIG 1 3.865 -1.485 1.952 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 4.541 -3.365 1.748 0.00 0.00 +0.067 A ATOM 17 C LIG 1 5.897 -3.006 1.642 0.00 0.00 +0.145 A ATOM 18 F LIG 1 6.222 -1.732 1.369 0.00 0.00 -0.204 F ATOM 19 C LIG 1 6.928 -3.927 1.815 0.00 0.00 +0.054 A ATOM 20 C LIG 1 6.610 -5.250 2.097 0.00 0.00 +0.016 A ATOM 21 I LIG 1 8.124 -6.646 2.359 0.00 0.00 -0.044 I ATOM 22 C LIG 1 5.276 -5.642 2.208 0.00 0.00 +0.016 A ATOM 23 C LIG 1 4.250 -4.703 2.031 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 -2.176 -2.638 0.855 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 -3.077 0.089 -1.625 0.00 0.00 +0.175 A ATOM 26 C LIG 1 -2.695 -0.538 -0.443 0.00 0.00 +0.168 A ATOM 27 F LIG 1 -2.388 0.155 0.660 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -2.624 -1.933 -0.400 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -2.924 -2.645 -1.564 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -3.282 -1.937 -2.702 0.00 0.00 +0.113 A ATOM 31 N LIG 1 -3.354 -0.588 -2.761 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 -3.043 1.482 -1.897 0.00 0.00 -0.187 N ATOM 33 H LIG 1 -3.648 1.633 -2.701 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 -3.436 2.519 -0.664 0.00 0.00 +0.111 S ATOM 35 O LIG 1 -4.770 2.227 -0.204 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -2.320 2.679 0.236 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -3.554 3.939 -1.562 0.00 0.00 -0.171 NA ATOM 38 H LIG 1 -4.323 4.471 -1.148 0.00 0.00 +0.150 HD BRANCH 37 40 ATOM 39 C LIG 1 -1.407 4.079 -2.831 0.00 0.00 +0.029 C ATOM 40 C LIG 1 -2.390 4.830 -1.936 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -1.741 5.622 -0.762 0.00 0.00 +0.023 C ATOM 42 C LIG 1 -1.692 6.859 -1.678 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -2.811 6.216 -2.518 0.00 0.00 +0.023 C ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 9