REMARK Name = BDB040002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.701 0.145 1.431 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.499 0.847 1.592 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.724 1.960 2.028 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.575 -0.029 1.109 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.934 0.218 1.056 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.768 -0.784 0.537 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.199 -2.000 0.088 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.811 -2.236 0.149 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.013 -1.222 0.671 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.469 -1.173 0.856 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.447 0.219 1.828 0.00 0.00 -0.036 A ATOM 12 C LIG 1 3.133 -0.201 1.530 0.00 0.00 +0.027 A ATOM 13 C LIG 1 2.006 0.609 1.759 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.222 1.876 2.308 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.511 2.319 2.612 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.610 1.499 2.371 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 5.646 -0.679 1.532 0.00 0.00 +0.034 C ATOM 18 C LIG 1 6.630 -0.962 2.661 0.00 0.00 +0.016 C ATOM 19 C LIG 1 5.689 -2.040 2.220 0.00 0.00 +0.016 C BRANCH 17 20 ATOM 20 C LIG 1 6.197 -0.588 0.106 0.00 0.00 +0.244 C ATOM 21 F LIG 1 5.202 -0.972 -0.751 0.00 0.00 -0.236 F BRANCH 20 24 ATOM 22 C LIG 1 4.850 1.599 -1.690 0.00 0.00 +0.151 C ATOM 23 N LIG 1 6.134 1.687 -1.047 0.00 0.00 -0.318 N ATOM 24 C LIG 1 6.758 0.745 -0.270 0.00 0.00 +0.168 A ATOM 25 N LIG 1 7.934 1.222 0.099 0.00 0.00 -0.132 NA ATOM 26 N LIG 1 8.073 2.481 -0.429 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 6.984 2.748 -1.111 0.00 0.00 +0.224 A ENDBRANCH 20 24 ENDBRANCH 17 20 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -1.205 -3.526 -0.335 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -0.515 -4.171 0.645 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -0.314 -3.326 -1.345 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -2.117 -4.418 -0.807 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -5.263 -0.553 0.445 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 N LIG 1 -5.588 0.516 -0.502 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 -7.055 0.664 -0.649 0.00 0.00 +0.095 C ATOM 35 C LIG 1 -6.836 0.807 -2.184 0.00 0.00 +0.016 C ATOM 36 C LIG 1 -6.672 2.256 -2.653 0.00 0.00 +0.016 C ATOM 37 C LIG 1 -5.505 0.052 -1.907 0.00 0.00 +0.095 C BRANCH 35 38 ATOM 38 C LIG 1 -7.858 0.037 -3.013 0.00 0.00 +0.165 C BRANCH 38 39 ATOM 39 O LIG 1 -7.452 -0.017 -4.378 0.00 0.00 -0.394 OA ATOM 40 H LIG 1 -6.654 -0.571 -4.432 0.00 0.00 +0.209 HD ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 9