REMARK Name = BDB059479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.571 2.469 -1.960 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.207 1.476 -1.333 0.00 0.00 +0.251 C ATOM 3 N LIG 1 1.138 0.642 -0.737 0.00 0.00 -0.308 N ATOM 4 H LIG 1 0.839 -0.267 -0.415 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.185 1.078 -1.156 0.00 0.00 +0.074 A ATOM 6 S LIG 1 -2.401 1.898 -2.054 0.00 0.00 -0.088 S ATOM 7 C LIG 1 -3.634 0.959 -1.371 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -5.074 1.149 -1.705 0.00 0.00 +0.062 C ATOM 9 C LIG 1 -5.854 -0.119 -1.324 0.00 0.00 +0.113 C ATOM 10 N LIG 1 -5.493 -0.628 0.014 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -4.076 -0.913 0.275 0.00 0.00 +0.144 C ATOM 12 C LIG 1 -6.396 -1.204 0.908 0.00 0.00 +0.250 C ATOM 13 O LIG 1 -6.060 -1.714 1.976 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 -3.174 0.033 -0.461 0.00 0.00 -0.019 A ATOM 15 C LIG 1 -1.748 0.109 -0.339 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 C LIG 1 -7.833 -1.181 0.606 0.00 0.00 +0.072 A ATOM 17 C LIG 1 -8.359 -1.992 -0.396 0.00 0.00 +0.135 A ATOM 18 F LIG 1 -7.560 -2.770 -1.140 0.00 0.00 -0.205 F ATOM 19 C LIG 1 -9.727 -1.994 -0.652 0.00 0.00 +0.039 A ATOM 20 C LIG 1 -10.575 -1.188 0.111 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -10.053 -0.390 1.132 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -8.680 -0.389 1.388 0.00 0.00 +0.016 A ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 2.570 0.828 -0.953 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 3.130 2.020 -0.160 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 2.897 1.831 1.244 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 1.936 1.694 1.329 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 4.633 2.263 -0.438 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 5.517 1.078 -0.363 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 5.600 0.559 1.021 0.00 0.00 +0.120 C ATOM 30 C LIG 1 6.665 -0.504 1.218 0.00 0.00 -0.030 A ATOM 31 C LIG 1 7.714 -0.663 0.298 0.00 0.00 -0.042 A ATOM 32 C LIG 1 8.695 -1.640 0.518 0.00 0.00 +0.004 A ATOM 33 C LIG 1 8.650 -2.437 1.661 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.623 -2.269 2.588 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.746 0.177 -0.951 0.00 0.00 +0.051 C ATOM 36 C LIG 1 6.637 -1.306 2.369 0.00 0.00 +0.005 A ATOM 37 C LIG 1 6.869 1.429 -0.833 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7