REMARK Name = BDB022531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.390 -0.942 -0.680 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.824 0.343 -0.858 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.539 0.483 -1.129 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.375 -0.644 -1.222 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.805 -1.914 -1.035 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.559 -2.063 -0.768 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 7 C LIG 1 -5.850 -2.589 -2.082 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -5.048 -1.824 -1.024 0.00 0.00 +0.071 C ATOM 9 N LIG 1 -5.367 -2.241 0.377 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -5.195 -3.677 0.601 0.00 0.00 +0.105 C ATOM 11 C LIG 1 -4.552 -1.401 1.308 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -4.814 -1.704 2.787 0.00 0.00 +0.026 C ATOM 13 C LIG 1 -3.023 -1.432 1.010 0.00 0.00 +0.123 C ATOM 14 N LIG 1 -2.779 -1.026 -0.396 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -3.528 -1.860 -1.364 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.813 -0.497 -1.496 0.00 0.00 +0.018 A ATOM 17 C LIG 1 3.284 0.184 -2.631 0.00 0.00 +0.131 A ATOM 18 F LIG 1 2.418 0.710 -3.511 0.00 0.00 -0.205 F ATOM 19 C LIG 1 4.647 0.319 -2.897 0.00 0.00 +0.040 A ATOM 20 C LIG 1 5.582 -0.224 -2.018 0.00 0.00 +0.016 A ATOM 21 C LIG 1 5.138 -0.887 -0.870 0.00 0.00 +0.038 A ATOM 22 C LIG 1 3.768 -1.041 -0.620 0.00 0.00 +0.024 A BRANCH 21 23 ATOM 23 C LIG 1 6.102 -1.495 0.075 0.00 0.00 +0.247 C ATOM 24 N LIG 1 7.103 -0.701 0.616 0.00 0.00 -0.293 N ATOM 25 C LIG 1 8.099 -1.329 1.485 0.00 0.00 +0.136 C ATOM 26 C LIG 1 9.355 -0.462 1.592 0.00 0.00 +0.179 C ATOM 27 O LIG 1 9.108 0.866 2.081 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 7.765 1.324 1.876 0.00 0.00 +0.179 C ATOM 29 C LIG 1 7.121 0.768 0.601 0.00 0.00 +0.136 C ATOM 30 O LIG 1 5.969 -2.688 0.337 0.00 0.00 -0.270 OA ENDBRANCH 21 23 ENDBRANCH 4 16 BRANCH 2 31 ATOM 31 N LIG 1 -1.728 1.421 -0.748 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.677 1.092 -0.571 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.473 2.761 -0.868 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.400 3.307 -1.091 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.708 3.588 -0.745 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -3.463 3.752 0.492 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -4.559 4.538 0.493 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -4.997 5.230 -0.745 0.00 0.00 +0.249 A ATOM 39 O LIG 1 -5.997 5.935 -0.756 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.212 5.026 -1.851 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -4.499 5.512 -2.693 0.00 0.00 +0.168 HD ATOM 42 C LIG 1 -3.090 4.234 -1.859 0.00 0.00 +0.099 A BRANCH 36 43 ATOM 43 C LIG 1 -2.981 3.070 1.733 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -3.160 1.727 1.661 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.668 3.292 1.979 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.654 3.480 2.841 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 6