REMARK Name = BDB000318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.963 -0.630 -0.501 0.00 0.00 -0.011 A ATOM 2 C LIG 1 -0.966 0.208 0.037 0.00 0.00 +0.036 A ATOM 3 C LIG 1 0.365 -0.219 0.178 0.00 0.00 +0.079 A ATOM 4 N LIG 1 1.388 0.632 0.685 0.00 0.00 -0.265 N ATOM 5 C LIG 1 2.699 0.169 0.789 0.00 0.00 +0.268 C ATOM 6 C LIG 1 2.890 -1.365 0.616 0.00 0.00 +0.208 C ATOM 7 O LIG 1 1.932 -2.063 -0.179 0.00 0.00 -0.470 OA ATOM 8 C LIG 1 2.793 -1.975 2.029 0.00 0.00 +0.071 C ATOM 9 O LIG 1 3.638 0.916 1.076 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.683 -1.517 -0.234 0.00 0.00 +0.144 A ATOM 11 C LIG 1 -0.291 -2.356 -0.782 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -1.605 -1.917 -0.915 0.00 0.00 +0.012 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 4.236 -1.633 -0.081 0.00 0.00 +0.010 A ATOM 14 C LIG 1 5.376 -2.102 0.592 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.573 -2.309 -0.098 0.00 0.00 +0.127 A ATOM 16 F LIG 1 7.641 -2.762 0.571 0.00 0.00 -0.205 F ATOM 17 C LIG 1 6.678 -2.057 -1.456 0.00 0.00 +0.076 A ATOM 18 C LIG 1 5.562 -1.587 -2.129 0.00 0.00 +0.127 A ATOM 19 F LIG 1 5.641 -1.333 -3.442 0.00 0.00 -0.205 F ATOM 20 C LIG 1 4.357 -1.371 -1.463 0.00 0.00 +0.046 A ENDBRANCH 6 13 BRANCH 1 22 ATOM 21 C LIG 1 -4.364 -0.456 0.248 0.00 0.00 +0.056 A ATOM 22 C LIG 1 -3.342 -0.147 -0.647 0.00 0.00 +0.043 A ATOM 23 C LIG 1 -3.729 0.679 -1.704 0.00 0.00 +0.129 A ATOM 24 N LIG 1 -4.973 1.151 -1.864 0.00 0.00 -0.199 NA ATOM 25 C LIG 1 -5.871 0.802 -0.945 0.00 0.00 +0.214 A ATOM 26 N LIG 1 -5.629 0.001 0.091 0.00 0.00 -0.219 NA BRANCH 23 27 ATOM 27 N LIG 1 -2.810 1.114 -2.667 0.00 0.00 -0.343 N ATOM 28 H LIG 1 -3.326 1.656 -3.356 0.00 0.00 +0.144 HD ATOM 29 H LIG 1 -2.302 0.342 -3.083 0.00 0.00 +0.144 HD ENDBRANCH 23 27 BRANCH 25 30 ATOM 30 N LIG 1 -7.161 1.262 -1.103 0.00 0.00 -0.327 N ATOM 31 H LIG 1 -7.808 0.643 -0.635 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 -7.337 1.484 -2.071 0.00 0.00 +0.145 HD ENDBRANCH 25 30 BRANCH 21 34 ATOM 33 C LIG 1 -4.616 -2.753 1.229 0.00 0.00 +0.010 C ATOM 34 C LIG 1 -4.154 -1.323 1.466 0.00 0.00 +0.053 C ENDBRANCH 21 34 ENDBRANCH 1 22 BRANCH 4 35 ATOM 35 C LIG 1 1.142 2.046 0.967 0.00 0.00 +0.114 C BRANCH 35 36 ATOM 36 C LIG 1 1.236 2.906 -0.298 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 1.262 4.412 -0.025 0.00 0.00 +0.115 C BRANCH 37 38 ATOM 38 C LIG 1 0.030 4.930 0.685 0.00 0.00 +0.390 C ATOM 39 F LIG 1 0.065 6.276 0.776 0.00 0.00 -0.171 F ATOM 40 F LIG 1 -1.095 4.587 0.026 0.00 0.00 -0.171 F ATOM 41 F LIG 1 -0.058 4.440 1.940 0.00 0.00 -0.171 F ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 9