REMARK Name = BDB040059 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.506 0.145 -1.274 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.883 1.407 -1.121 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.487 1.532 -0.983 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.736 0.359 -0.999 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.741 0.170 -0.868 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.913 -1.274 -0.962 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.318 -1.921 -1.130 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.594 -3.100 -1.253 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.351 -0.877 -1.148 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.720 -1.017 -1.286 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.191 -1.894 -0.888 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.357 -1.121 -0.723 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -4.657 -1.679 -0.646 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -4.742 -3.079 -0.727 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.606 -3.869 -0.892 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.345 -3.279 -0.974 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.963 -0.757 -0.445 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -6.039 0.548 -1.299 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -7.433 0.276 -1.618 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.210 -1.122 -1.302 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.284 -0.651 1.057 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.072 -1.719 1.395 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.882 0.630 1.528 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.210 0.875 1.765 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -9.321 -0.029 1.641 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.288 2.173 2.168 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.087 2.699 2.197 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.201 1.728 1.804 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.826 2.872 -0.809 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -0.148 3.088 -1.736 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.216 2.991 0.402 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.680 3.925 -0.909 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 5.014 0.043 -1.413 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 7.283 0.567 0.464 0.00 0.00 +0.094 C ATOM 35 C LIG 1 7.088 -0.703 -0.416 0.00 0.00 +0.121 C ATOM 36 N LIG 1 5.624 -0.616 -0.248 0.00 0.00 -0.293 NA ATOM 37 C LIG 1 5.797 0.337 0.871 0.00 0.00 +0.121 C BRANCH 34 39 ATOM 38 C LIG 1 8.166 1.593 2.597 0.00 0.00 +0.010 C ATOM 39 C LIG 1 8.286 0.419 1.624 0.00 0.00 +0.017 C ATOM 40 C LIG 1 9.720 0.302 1.105 0.00 0.00 +0.010 C ENDBRANCH 34 39 BRANCH 34 41 ATOM 41 O LIG 1 7.525 1.801 -0.269 0.00 0.00 -0.386 OA ATOM 42 H LIG 1 8.348 1.648 -0.762 0.00 0.00 +0.210 HD ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 9