REMARK Name = BDB007419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.657 -0.809 0.009 0.00 0.00 +0.078 C ATOM 2 C LIG 1 -0.028 -1.735 1.088 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -0.867 -2.937 1.498 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -0.998 -2.964 2.889 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -1.698 -3.943 3.568 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.313 -4.931 2.797 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -2.220 -4.904 1.396 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -2.836 -5.841 0.659 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -3.206 -6.174 3.586 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -0.383 -1.859 3.446 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -0.384 -1.613 4.428 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -1.501 -3.905 0.733 0.00 0.00 +0.046 A ATOM 13 C LIG 1 0.145 -1.023 2.472 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.664 0.056 2.701 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 1.398 -2.032 0.566 0.00 0.00 +0.066 C ATOM 16 C LIG 1 1.734 -0.786 -0.284 0.00 0.00 +0.152 C ATOM 17 N LIG 1 0.479 0.041 -0.431 0.00 0.00 -0.290 NA ATOM 18 C LIG 1 0.389 0.486 -1.828 0.00 0.00 +0.106 C ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 1.558 -3.352 -0.186 0.00 0.00 -0.040 A ATOM 20 C LIG 1 2.077 -4.463 0.506 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.202 -5.703 -0.127 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 2.818 -7.051 0.745 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 1.824 -5.859 -1.459 0.00 0.00 +0.020 A ATOM 24 C LIG 1 1.310 -4.769 -2.156 0.00 0.00 +0.002 A ATOM 25 C LIG 1 1.176 -3.525 -1.525 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.855 0.032 0.396 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.498 1.314 0.765 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.484 1.400 0.920 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 3.975 -0.438 0.589 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.376 2.131 1.579 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.508 2.780 0.781 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 4.007 3.757 -0.298 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 3.318 3.060 -1.338 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 2.772 2.378 -0.893 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.172 4.536 -0.926 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 5.663 5.527 -0.023 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 5.012 6.251 -0.024 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -1.915 -0.083 0.576 0.00 0.00 +0.026 C BRANCH 38 39 ATOM 39 C LIG 1 -2.926 0.657 -0.360 0.00 0.00 -0.033 C ATOM 40 C LIG 1 -4.321 0.571 0.329 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -3.068 -0.029 -1.729 0.00 0.00 +0.011 C BRANCH 39 42 ATOM 42 C LIG 1 -2.554 2.169 -0.430 0.00 0.00 +0.006 C BRANCH 42 43 ATOM 43 C LIG 1 -3.261 2.987 -1.527 0.00 0.00 +0.000 C BRANCH 43 45 ATOM 44 C LIG 1 -4.036 5.320 -2.193 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -3.505 4.437 -1.061 0.00 0.00 -0.003 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 13