REMARK Name = BDB059519 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.296 -1.204 -5.161 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.027 -0.852 -4.014 0.00 0.00 +0.251 C ATOM 3 N LIG 1 2.020 -0.450 -3.139 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.804 -0.482 -2.150 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.321 -0.826 -3.455 0.00 0.00 +0.074 A ATOM 6 S LIG 1 -1.590 -1.613 -4.306 0.00 0.00 -0.088 S ATOM 7 C LIG 1 -2.733 -1.182 -3.132 0.00 0.00 -0.003 A ATOM 8 C LIG 1 -4.169 -1.581 -3.216 0.00 0.00 +0.061 C ATOM 9 C LIG 1 -5.000 -0.645 -2.327 0.00 0.00 +0.113 C ATOM 10 N LIG 1 -4.397 -0.452 -0.994 0.00 0.00 -0.297 N ATOM 11 C LIG 1 -3.021 0.068 -0.950 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -5.263 -0.372 0.103 0.00 0.00 +0.220 C ATOM 13 O LIG 1 -6.470 -0.584 -0.016 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -2.201 -0.444 -2.097 0.00 0.00 -0.019 A ATOM 15 C LIG 1 -0.798 -0.236 -2.294 0.00 0.00 +0.026 A BRANCH 12 16 ATOM 16 C LIG 1 -4.627 -0.032 1.450 0.00 0.00 +0.131 C BRANCH 16 17 ATOM 17 C LIG 1 -5.603 0.083 2.598 0.00 0.00 -0.039 A ATOM 18 C LIG 1 -5.933 -1.042 3.366 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -6.836 -0.935 4.425 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -7.422 0.293 4.722 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.110 1.416 3.957 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.208 1.312 2.898 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 3.423 -0.637 -3.449 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 4.345 0.429 -2.830 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 5.713 0.011 -2.921 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 5.906 -0.142 -3.863 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 4.007 0.815 -1.365 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 3.643 -0.300 -0.460 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 3.167 0.206 0.846 0.00 0.00 +0.120 C ATOM 30 C LIG 1 4.247 0.698 1.785 0.00 0.00 -0.030 A ATOM 31 C LIG 1 5.576 0.259 1.651 0.00 0.00 -0.042 A ATOM 32 C LIG 1 6.550 0.701 2.557 0.00 0.00 +0.004 A ATOM 33 C LIG 1 6.203 1.555 3.603 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.884 1.976 3.751 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.970 -0.633 0.500 0.00 0.00 +0.051 C ATOM 36 C LIG 1 3.909 1.548 2.849 0.00 0.00 +0.005 A ATOM 37 C LIG 1 4.756 -1.242 -0.218 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8