REMARK Name = BDB036498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.883 0.068 2.465 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.914 -0.051 1.493 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -1.772 0.568 0.240 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.577 1.241 0.005 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.450 1.364 0.920 0.00 0.00 +0.068 A ATOM 6 C LIG 1 1.440 2.109 0.222 0.00 0.00 +0.188 A ATOM 7 N LIG 1 1.040 2.407 -1.015 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.228 1.870 -1.148 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.303 0.771 2.188 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -0.174 -0.460 4.688 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -1.141 -0.571 3.653 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -3.118 -0.739 1.870 0.00 0.00 -0.296 N ATOM 13 H LIG 1 -2.808 -1.479 2.517 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -4.069 -1.120 0.977 0.00 0.00 +0.133 A ATOM 15 N LIG 1 -5.026 -0.257 0.501 0.00 0.00 -0.253 N ATOM 16 C LIG 1 -5.261 1.110 0.908 0.00 0.00 +0.174 C ATOM 17 N LIG 1 -5.850 -0.827 -0.399 0.00 0.00 -0.174 NA ATOM 18 C LIG 1 -5.482 -2.114 -0.412 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -6.262 -3.071 -1.234 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -4.353 -2.356 0.423 0.00 0.00 +0.099 A BRANCH 20 21 ATOM 21 C LIG 1 -3.619 -3.573 0.700 0.00 0.00 +0.247 C ATOM 22 O LIG 1 -3.007 -3.774 1.745 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -3.592 -4.503 -0.303 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -3.774 -4.227 -1.257 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -2.947 -5.270 -0.163 0.00 0.00 +0.145 HD ENDBRANCH 20 21 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 26 ATOM 26 N LIG 1 2.677 2.456 0.752 0.00 0.00 -0.196 N ATOM 27 H LIG 1 2.961 2.051 1.637 0.00 0.00 +0.175 HD BRANCH 26 28 ATOM 28 S LIG 1 4.003 2.852 -0.200 0.00 0.00 +0.081 S ATOM 29 O LIG 1 5.150 2.779 0.686 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 3.687 4.086 -0.885 0.00 0.00 -0.150 OA BRANCH 28 31 ATOM 31 C LIG 1 4.147 1.499 -1.335 0.00 0.00 +0.191 A ATOM 32 C LIG 1 4.272 1.704 -2.712 0.00 0.00 +0.150 A ATOM 33 C LIG 1 4.372 0.607 -3.578 0.00 0.00 +0.048 A ATOM 34 C LIG 1 4.311 -0.692 -3.079 0.00 0.00 +0.007 A ATOM 35 C LIG 1 4.192 -0.902 -1.707 0.00 0.00 +0.048 A ATOM 36 C LIG 1 4.141 0.188 -0.833 0.00 0.00 +0.150 A BRANCH 32 37 ATOM 37 O LIG 1 4.424 2.954 -3.242 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 3.268 3.353 -3.982 0.00 0.00 +0.277 C ENDBRANCH 32 37 BRANCH 36 39 ATOM 39 O LIG 1 4.019 -0.042 0.516 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 5.196 -0.660 1.044 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 6 26 TORSDOF 9