REMARK Name = BDB031964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.670 -0.778 0.732 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -1.003 -0.940 2.024 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.048 -1.183 3.152 0.00 0.00 +0.053 C ATOM 4 C LIG 1 -2.450 -0.917 2.389 0.00 0.00 +0.259 A ATOM 5 O LIG 1 -2.772 -1.018 3.572 0.00 0.00 -0.267 OA ATOM 6 N LIG 1 -3.369 -0.796 1.347 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -4.785 -0.875 1.696 0.00 0.00 +0.154 C ATOM 8 C LIG 1 -3.004 -0.614 0.005 0.00 0.00 +0.122 A ATOM 9 C LIG 1 -1.683 -0.640 -0.293 0.00 0.00 +0.118 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -1.268 -0.448 -1.709 0.00 0.00 +0.251 C ATOM 11 N LIG 1 -1.153 -1.573 -2.486 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.834 -1.383 -3.430 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.069 0.672 -2.170 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -1.302 -2.928 -2.065 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -0.152 -3.677 -1.451 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -0.624 -4.034 -2.828 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 8 17 ATOM 17 N LIG 1 -3.993 -0.459 -0.972 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -3.736 -0.903 -1.857 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -4.539 0.816 -1.319 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -5.274 0.929 -2.512 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -5.374 -0.137 -3.322 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.891 2.118 -2.892 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -5.791 3.225 -2.057 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -6.701 5.013 -2.597 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -5.087 3.141 -0.855 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.472 1.938 -0.484 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 27 ATOM 27 O LIG 1 0.636 -0.833 0.270 0.00 0.00 -0.454 OA BRANCH 27 31 ATOM 28 C LIG 1 3.752 0.986 0.907 0.00 0.00 +0.055 A ATOM 29 C LIG 1 2.858 -0.078 0.685 0.00 0.00 +0.014 A ATOM 30 C LIG 1 3.325 -1.502 0.531 0.00 0.00 +0.049 C ATOM 31 C LIG 1 1.488 0.224 0.536 0.00 0.00 +0.133 A ATOM 32 C LIG 1 1.033 1.548 0.593 0.00 0.00 +0.046 A ATOM 33 C LIG 1 1.934 2.586 0.812 0.00 0.00 +0.005 A ATOM 34 C LIG 1 3.288 2.304 0.965 0.00 0.00 +0.025 A BRANCH 28 35 ATOM 35 N LIG 1 5.171 0.793 1.008 0.00 0.00 -0.206 N ATOM 36 H LIG 1 5.426 -0.107 1.407 0.00 0.00 +0.175 HD BRANCH 35 37 ATOM 37 S LIG 1 6.012 0.945 -0.443 0.00 0.00 +0.109 S ATOM 38 O LIG 1 5.911 -0.304 -1.158 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 5.752 2.221 -1.060 0.00 0.00 -0.138 OA BRANCH 37 41 ATOM 40 C LIG 1 7.923 2.219 0.927 0.00 0.00 +0.129 C ATOM 41 N LIG 1 7.569 0.998 0.187 0.00 0.00 -0.180 NA ATOM 42 H LIG 1 8.222 0.810 -0.575 0.00 0.00 +0.149 HD ENDBRANCH 37 41 ENDBRANCH 35 37 ENDBRANCH 28 35 ENDBRANCH 27 31 ENDBRANCH 1 27 TORSDOF 9