REMARK Name = BDB021896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.107 2.733 0.963 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -1.533 1.737 0.383 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -0.781 0.551 0.301 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -2.771 1.665 -0.221 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -3.152 0.734 -0.302 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -3.680 2.719 -0.438 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -3.342 4.072 -0.326 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.302 5.057 -0.576 0.00 0.00 +0.078 A ATOM 9 CL LIG 1 -3.869 6.719 -0.436 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -5.595 4.694 -0.944 0.00 0.00 +0.142 A ATOM 11 F LIG 1 -6.527 5.626 -1.190 0.00 0.00 -0.204 F ATOM 12 C LIG 1 -5.941 3.354 -1.069 0.00 0.00 +0.041 A ATOM 13 C LIG 1 -4.984 2.368 -0.820 0.00 0.00 +0.026 A ENDBRANCH 4 6 BRANCH 3 14 ATOM 14 C LIG 1 0.532 0.555 0.987 0.00 0.00 +0.080 C ATOM 15 C LIG 1 1.643 1.203 0.139 0.00 0.00 +0.038 C ATOM 16 C LIG 1 2.667 0.185 -0.358 0.00 0.00 +0.086 C ATOM 17 N LIG 1 3.268 -0.644 0.696 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 2.437 -0.784 1.898 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.950 -0.808 1.559 0.00 0.00 +0.038 C BRANCH 17 20 ATOM 20 C LIG 1 4.633 -0.224 1.056 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 5.650 -0.475 -0.038 0.00 0.00 -0.033 A ATOM 22 C LIG 1 6.492 0.557 -0.478 0.00 0.00 +0.005 A ATOM 23 C LIG 1 7.444 0.320 -1.472 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.568 -0.950 -2.032 0.00 0.00 +0.000 A ATOM 25 C LIG 1 6.742 -1.986 -1.599 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.791 -1.750 -0.605 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 3 14 BRANCH 3 27 ATOM 27 C LIG 1 -0.991 -0.409 -0.791 0.00 0.00 +0.144 C BRANCH 27 28 ATOM 28 C LIG 1 -2.082 -1.430 -0.536 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -2.473 -1.802 0.761 0.00 0.00 +0.054 A ATOM 30 C LIG 1 -3.467 -2.749 0.900 0.00 0.00 +0.167 A ATOM 31 O LIG 1 -3.965 -3.210 2.078 0.00 0.00 -0.453 OA ATOM 32 C LIG 1 -4.941 -4.162 1.608 0.00 0.00 +0.466 C ATOM 33 O LIG 1 -5.020 -4.238 0.169 0.00 0.00 -0.453 OA ATOM 34 C LIG 1 -4.068 -3.335 -0.187 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -3.707 -3.010 -1.475 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -2.702 -2.053 -1.647 0.00 0.00 +0.009 A ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 6