REMARK Name = BDB031927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.312 0.573 0.543 0.00 0.00 +0.152 A ATOM 2 C LIG 1 -0.129 1.347 0.767 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.497 0.746 1.849 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.704 1.202 2.389 0.00 0.00 +0.031 A ATOM 5 C LIG 1 2.325 2.325 1.805 0.00 0.00 -0.041 A ATOM 6 C LIG 1 1.685 2.953 0.722 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -0.316 -0.296 2.196 0.00 0.00 -0.275 N ATOM 8 H LIG 1 -0.180 -0.957 2.952 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.475 2.479 0.189 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.413 -0.418 1.435 0.00 0.00 -0.158 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.631 2.845 2.362 0.00 0.00 +0.040 C ATOM 12 C LIG 1 4.913 2.039 2.269 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.063 0.690 1.624 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.970 -0.052 2.393 0.00 0.00 +0.038 A ATOM 15 C LIG 1 6.346 -1.343 2.085 0.00 0.00 +0.027 A ATOM 16 C LIG 1 5.785 -1.923 0.942 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.877 -1.204 0.142 0.00 0.00 +0.120 A ATOM 18 N LIG 1 6.414 0.722 3.468 0.00 0.00 -0.284 N ATOM 19 H LIG 1 7.088 0.434 4.161 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.521 0.110 0.486 0.00 0.00 +0.052 A ATOM 21 C LIG 1 5.846 1.982 3.458 0.00 0.00 +0.228 C ATOM 22 O LIG 1 6.042 2.891 4.246 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 4.758 3.290 1.451 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 4.272 -1.669 -0.995 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 4.582 -2.995 -1.400 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -2.173 0.858 -0.461 0.00 0.00 -0.294 N ATOM 27 H LIG 1 -1.935 1.605 -1.108 0.00 0.00 +0.154 HD BRANCH 26 31 ATOM 28 C LIG 1 -5.763 -0.850 -1.648 0.00 0.00 +0.180 A ATOM 29 N LIG 1 -5.214 -1.326 -0.507 0.00 0.00 -0.235 NA ATOM 30 C LIG 1 -4.041 -0.750 -0.139 0.00 0.00 +0.140 A ATOM 31 C LIG 1 -3.399 0.268 -0.843 0.00 0.00 +0.093 A ATOM 32 C LIG 1 -4.031 0.722 -2.024 0.00 0.00 +0.146 A ATOM 33 C LIG 1 -5.230 0.154 -2.441 0.00 0.00 +0.094 A BRANCH 28 34 ATOM 34 S LIG 1 -7.290 -1.623 -2.133 0.00 0.00 +0.014 S ATOM 35 O LIG 1 -7.145 -2.007 -3.528 0.00 0.00 -0.168 OA ATOM 36 O LIG 1 -8.353 -0.714 -1.736 0.00 0.00 -0.168 OA BRANCH 34 38 ATOM 37 C LIG 1 -6.437 -4.178 -1.502 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -7.449 -3.102 -1.159 0.00 0.00 +0.170 C ENDBRANCH 34 38 ENDBRANCH 28 34 BRANCH 32 39 ATOM 39 O LIG 1 -3.362 1.723 -2.694 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -4.021 2.299 -3.818 0.00 0.00 +0.277 C ENDBRANCH 32 39 ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 7