REMARK Name = BDB036949 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.050 -1.073 -0.863 0.00 0.00 -0.252 N ATOM 2 C LIG 1 -0.882 -2.441 -0.912 0.00 0.00 +0.404 C ATOM 3 O LIG 1 -1.731 -3.259 -1.224 0.00 0.00 -0.226 OA ATOM 4 O LIG 1 0.395 -2.767 -0.551 0.00 0.00 -0.445 OA ATOM 5 C LIG 1 1.137 -1.549 -0.355 0.00 0.00 +0.200 C ATOM 6 C LIG 1 0.066 -0.490 -0.174 0.00 0.00 +0.157 C ENDROOT BRANCH 1 13 ATOM 7 O LIG 1 -5.300 2.244 0.149 0.00 0.00 -0.275 OA ATOM 8 C LIG 1 -4.493 1.392 -0.209 0.00 0.00 +0.219 C ATOM 9 N LIG 1 -4.172 0.335 0.605 0.00 0.00 -0.255 N ATOM 10 H LIG 1 -4.583 0.375 1.529 0.00 0.00 +0.158 HD ATOM 11 C LIG 1 -3.034 -0.434 0.513 0.00 0.00 +0.240 C ATOM 12 O LIG 1 -2.599 -1.019 1.503 0.00 0.00 -0.273 OA ATOM 13 C LIG 1 -2.385 -0.484 -0.882 0.00 0.00 +0.166 C ATOM 14 C LIG 1 -2.390 0.921 -1.478 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -3.820 1.431 -1.561 0.00 0.00 +0.098 C ENDBRANCH 1 13 BRANCH 5 16 ATOM 16 C LIG 1 2.068 -1.704 0.846 0.00 0.00 +0.081 C BRANCH 16 17 ATOM 17 C LIG 1 2.900 -0.473 1.102 0.00 0.00 -0.044 A ATOM 18 C LIG 1 3.977 -0.156 0.262 0.00 0.00 +0.004 A ATOM 19 C LIG 1 4.732 0.996 0.485 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.420 1.841 1.548 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.353 1.533 2.391 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.597 0.381 2.170 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 5 16 TORSDOF 3