REMARK Name = BDB013459 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.983 3.408 0.941 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.034 2.336 0.479 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.482 1.133 -0.098 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.467 0.180 -0.520 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -1.848 0.387 -0.370 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.273 1.590 0.202 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.346 2.548 0.621 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.951 0.809 -0.305 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 2.350 -0.430 0.408 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 3.314 -1.527 -0.414 0.00 0.00 +0.066 S ATOM 11 O LIG 1 3.451 -2.705 0.416 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 2.795 -1.637 -1.762 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.910 -0.816 -0.539 0.00 0.00 +0.167 A ATOM 14 C LIG 1 5.356 0.229 0.247 0.00 0.00 +0.242 A ATOM 15 N LIG 1 6.587 0.774 0.082 0.00 0.00 -0.220 NA ATOM 16 C LIG 1 7.397 0.254 -0.865 0.00 0.00 +0.115 A ATOM 17 C LIG 1 7.035 -0.795 -1.686 0.00 0.00 +0.022 A ATOM 18 O LIG 1 4.650 0.891 1.199 0.00 0.00 -0.471 OA ATOM 19 C LIG 1 4.028 0.119 2.228 0.00 0.00 +0.188 C ATOM 20 C LIG 1 4.889 -1.000 2.820 0.00 0.00 +0.053 C ATOM 21 C LIG 1 5.766 -1.335 -1.521 0.00 0.00 +0.035 A ATOM 22 C LIG 1 2.588 -0.277 1.863 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -2.817 -0.680 -0.872 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -4.061 -0.872 -0.000 0.00 0.00 -0.033 A ATOM 25 C LIG 1 -4.054 -1.749 1.022 0.00 0.00 +0.074 A ATOM 26 C LIG 1 -5.252 -1.968 1.879 0.00 0.00 +0.251 A ATOM 27 O LIG 1 -5.189 -2.778 2.799 0.00 0.00 -0.268 OA ATOM 28 N LIG 1 -6.375 -1.214 1.550 0.00 0.00 -0.318 N ATOM 29 C LIG 1 -7.591 -1.369 2.331 0.00 0.00 +0.152 C ATOM 30 C LIG 1 -6.374 -0.323 0.495 0.00 0.00 +0.089 A ATOM 31 C LIG 1 -5.286 -0.138 -0.263 0.00 0.00 +0.022 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 -3.058 -0.637 -2.396 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -2.944 0.715 -3.041 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -2.042 1.084 -3.776 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.979 1.534 -2.785 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -3.739 2.353 -3.269 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 5 23 TORSDOF 7