REMARK Name = BDB004616 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.906 -1.960 -0.360 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -1.963 -1.284 0.406 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -1.506 0.013 0.061 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -2.026 0.661 -1.073 0.00 0.00 +0.088 A ATOM 5 N LIG 1 -1.618 1.909 -1.393 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 -0.723 2.501 -0.594 0.00 0.00 +0.223 A ATOM 7 N LIG 1 -0.168 1.968 0.492 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -2.979 -0.039 -1.842 0.00 0.00 +0.066 A ATOM 9 C LIG 1 -0.539 0.719 0.810 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.409 -1.335 -1.488 0.00 0.00 +0.060 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.607 0.526 -3.079 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -4.448 -0.102 -3.714 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -3.225 1.764 -3.498 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -3.657 2.160 -4.320 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -2.548 2.309 -2.971 0.00 0.00 +0.145 HD ENDBRANCH 8 11 BRANCH 1 17 ATOM 16 C LIG 1 -4.222 -3.919 -0.643 0.00 0.00 +0.277 C ATOM 17 O LIG 1 -3.240 -3.201 0.098 0.00 0.00 -0.495 OA ENDBRANCH 1 17 BRANCH 9 18 ATOM 18 N LIG 1 0.023 0.118 1.954 0.00 0.00 -0.324 N ATOM 19 H LIG 1 0.356 -0.811 1.715 0.00 0.00 +0.148 HD BRANCH 18 20 ATOM 20 C LIG 1 1.040 0.869 2.682 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 2.424 0.556 2.153 0.00 0.00 -0.030 A ATOM 22 C LIG 1 3.032 1.390 1.203 0.00 0.00 +0.019 A ATOM 23 C LIG 1 4.307 1.101 0.676 0.00 0.00 +0.073 A ATOM 24 C LIG 1 4.967 -0.049 1.122 0.00 0.00 +0.053 A ATOM 25 CL LIG 1 6.531 -0.492 0.540 0.00 0.00 -0.083 Cl ATOM 26 C LIG 1 4.369 -0.889 2.066 0.00 0.00 +0.021 A ATOM 27 C LIG 1 3.105 -0.592 2.576 0.00 0.00 +0.006 A BRANCH 23 28 ATOM 28 C LIG 1 4.923 2.018 -0.346 0.00 0.00 +0.419 C ATOM 29 F LIG 1 6.101 2.562 0.066 0.00 0.00 -0.166 F ATOM 30 F LIG 1 5.176 1.402 -1.534 0.00 0.00 -0.166 F ATOM 31 F LIG 1 4.127 3.083 -0.658 0.00 0.00 -0.166 F ENDBRANCH 23 28 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 9 18 TORSDOF 6