REMARK Name = BDB043990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.511 0.465 0.364 0.00 0.00 +0.099 C ATOM 2 C LIG 1 0.611 1.336 0.839 0.00 0.00 +0.262 C ATOM 3 O LIG 1 0.510 2.539 1.006 0.00 0.00 -0.269 OA ATOM 4 N LIG 1 1.716 0.541 1.004 0.00 0.00 -0.281 N ATOM 5 C LIG 1 1.451 -0.840 0.659 0.00 0.00 +0.143 C ATOM 6 C LIG 1 0.029 -0.747 0.184 0.00 0.00 +0.050 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.681 -1.760 1.847 0.00 0.00 -0.022 A ATOM 8 C LIG 1 1.125 -1.494 3.112 0.00 0.00 +0.007 A ATOM 9 C LIG 1 1.357 -2.353 4.189 0.00 0.00 +0.015 A ATOM 10 C LIG 1 2.143 -3.489 4.010 0.00 0.00 +0.018 A ATOM 11 BR LIG 1 2.456 -4.652 5.467 0.00 0.00 -0.050 Br ATOM 12 C LIG 1 2.697 -3.775 2.766 0.00 0.00 +0.015 A ATOM 13 C LIG 1 2.466 -2.914 1.689 0.00 0.00 +0.007 A ENDBRANCH 5 7 BRANCH 1 14 ATOM 14 N LIG 1 -1.763 1.001 0.116 0.00 0.00 -0.333 N ATOM 15 H LIG 1 -1.614 1.994 -0.106 0.00 0.00 +0.147 HD BRANCH 14 17 ATOM 16 C LIG 1 -3.264 -0.405 1.530 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -2.793 1.005 1.175 0.00 0.00 +0.098 C BRANCH 17 18 ATOM 18 C LIG 1 -3.957 1.864 0.708 0.00 0.00 -0.028 A ATOM 19 C LIG 1 -4.357 2.981 1.459 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -5.425 3.775 1.036 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -6.104 3.466 -0.141 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.716 2.364 -0.899 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -4.649 1.569 -0.479 0.00 0.00 +0.005 A ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 1 14 BRANCH 6 24 ATOM 24 C LIG 1 -0.587 -1.933 -0.451 0.00 0.00 +0.193 C ATOM 25 O LIG 1 -0.201 -3.064 -0.163 0.00 0.00 -0.287 OA BRANCH 24 26 ATOM 26 C LIG 1 -1.637 -1.790 -1.489 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -2.662 -2.745 -1.528 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -3.653 -2.673 -2.507 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -3.615 -1.658 -3.462 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.582 -0.721 -3.446 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -1.588 -0.790 -2.467 0.00 0.00 +0.012 A ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 4 32 ATOM 32 C LIG 1 3.042 1.045 1.301 0.00 0.00 +0.144 C BRANCH 32 33 ATOM 33 C LIG 1 3.919 1.079 0.074 0.00 0.00 -0.030 A ATOM 34 C LIG 1 4.933 0.129 -0.106 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.728 0.151 -1.254 0.00 0.00 +0.013 A ATOM 36 C LIG 1 5.518 1.117 -2.250 0.00 0.00 +0.055 A ATOM 37 C LIG 1 4.506 2.071 -2.065 0.00 0.00 +0.013 A ATOM 38 C LIG 1 3.712 2.048 -0.917 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 6.392 1.155 -3.479 0.00 0.00 +0.417 C ATOM 40 F LIG 1 6.859 -0.073 -3.841 0.00 0.00 -0.166 F ATOM 41 F LIG 1 5.749 1.644 -4.577 0.00 0.00 -0.166 F ATOM 42 F LIG 1 7.492 1.939 -3.310 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 9