REMARK Name = BDB007408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.808 1.599 -1.853 0.00 0.00 +0.106 C ATOM 2 N LIG 1 0.496 0.540 -0.896 0.00 0.00 -0.290 NA ATOM 3 C LIG 1 -0.944 0.364 -0.651 0.00 0.00 +0.077 C ATOM 4 C LIG 1 -1.030 -1.025 0.011 0.00 0.00 +0.098 C ATOM 5 C LIG 1 -2.439 -1.587 0.095 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -2.730 -1.929 1.417 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -3.938 -2.466 1.814 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -4.906 -2.654 0.827 0.00 0.00 +0.078 A ATOM 9 C LIG 1 -4.644 -2.291 -0.503 0.00 0.00 +0.142 A ATOM 10 F LIG 1 -5.582 -2.455 -1.448 0.00 0.00 -0.204 F ATOM 11 CL LIG 1 -6.432 -3.321 1.264 0.00 0.00 -0.081 Cl ATOM 12 N LIG 1 -1.660 -1.616 2.233 0.00 0.00 -0.284 N ATOM 13 H LIG 1 -1.627 -1.732 3.236 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -3.414 -1.746 -0.879 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -0.623 -1.042 1.515 0.00 0.00 +0.230 C ATOM 16 O LIG 1 0.427 -0.658 2.006 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 0.065 -1.855 -0.736 0.00 0.00 +0.066 C ATOM 18 C LIG 1 1.006 -0.784 -1.357 0.00 0.00 +0.152 C ENDROOT BRANCH 17 19 ATOM 19 C LIG 1 -0.451 -2.879 -1.742 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.885 -2.533 -3.032 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -1.374 -3.511 -3.903 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -1.912 -3.056 -5.473 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -1.442 -4.843 -3.507 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -1.018 -5.202 -2.230 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -0.529 -4.229 -1.355 0.00 0.00 +0.004 A ENDBRANCH 17 19 BRANCH 18 26 ATOM 26 C LIG 1 2.466 -0.956 -0.888 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.691 -0.617 0.427 0.00 0.00 -0.314 N ATOM 28 H LIG 1 1.897 -0.260 0.963 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 3.349 -1.367 -1.636 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 3.997 -0.607 1.039 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.866 0.560 0.576 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 4.199 1.935 0.647 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 5.158 2.938 0.261 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 5.459 2.708 -0.637 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 3.684 2.312 2.039 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 3.177 3.649 1.998 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 3.864 4.152 1.514 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 18 26 BRANCH 3 38 ATOM 38 C LIG 1 -1.626 1.552 0.062 0.00 0.00 +0.025 C BRANCH 38 39 ATOM 39 C LIG 1 -0.983 2.048 1.364 0.00 0.00 +0.044 C BRANCH 39 40 ATOM 40 C LIG 1 -1.437 3.436 1.722 0.00 0.00 -0.010 A ATOM 41 S LIG 1 -3.034 3.721 2.274 0.00 0.00 -0.102 S ATOM 42 C LIG 1 -2.741 5.396 2.449 0.00 0.00 +0.045 A ATOM 43 C LIG 1 -1.451 5.734 2.109 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -0.695 4.600 1.694 0.00 0.00 +0.011 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 3 38 TORSDOF 11