REMARK Name = BDB030231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.567 0.308 -0.983 0.00 0.00 -0.269 OA ATOM 2 C LIG 1 0.744 -0.810 -0.501 0.00 0.00 +0.262 C ATOM 3 N LIG 1 -0.309 -1.686 -0.303 0.00 0.00 -0.228 N ATOM 4 H LIG 1 -0.222 -2.469 0.351 0.00 0.00 +0.171 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.105 -1.255 -0.102 0.00 0.00 +0.075 A ATOM 6 C LIG 1 2.356 -2.509 0.451 0.00 0.00 +0.154 A ATOM 7 F LIG 1 1.349 -3.376 0.653 0.00 0.00 -0.203 F ATOM 8 C LIG 1 3.654 -2.874 0.802 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 3.969 -4.426 1.481 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 4.715 -1.989 0.606 0.00 0.00 +0.031 A ATOM 11 C LIG 1 4.495 -0.717 0.053 0.00 0.00 -0.016 A ATOM 12 C LIG 1 3.178 -0.367 -0.295 0.00 0.00 +0.024 A BRANCH 11 13 ATOM 13 C LIG 1 5.610 0.222 -0.155 0.00 0.00 -0.018 A ATOM 14 C LIG 1 6.500 0.534 0.887 0.00 0.00 +0.008 A ATOM 15 C LIG 1 7.559 1.424 0.689 0.00 0.00 +0.001 A ATOM 16 C LIG 1 7.747 2.018 -0.556 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.878 1.724 -1.602 0.00 0.00 +0.001 A ATOM 18 C LIG 1 5.818 0.834 -1.403 0.00 0.00 +0.008 A ENDBRANCH 11 13 ENDBRANCH 2 5 BRANCH 3 19 ATOM 19 N LIG 1 -1.710 -1.062 -0.376 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 -1.637 -0.096 -0.736 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 -2.526 -1.049 1.125 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -2.004 -2.173 1.879 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -2.442 0.297 1.641 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -4.197 -1.435 0.626 0.00 0.00 +0.191 C BRANCH 24 25 ATOM 25 C LIG 1 -5.081 -0.294 0.117 0.00 0.00 +0.025 C ATOM 26 C LIG 1 -5.519 0.675 1.228 0.00 0.00 +0.086 C ATOM 27 N LIG 1 -6.494 1.641 0.713 0.00 0.00 -0.316 NA ATOM 28 H LIG 1 -6.770 2.269 1.468 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 -5.935 2.434 -0.383 0.00 0.00 +0.081 C ATOM 30 C LIG 1 -5.489 1.546 -1.543 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -4.500 0.480 -1.073 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 3 19 TORSDOF 6