REMARK Name = BDB061858 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.448 -1.068 -2.187 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.525 -0.229 -2.685 0.00 0.00 -0.307 N ATOM 3 H LIG 1 -0.583 0.721 -2.338 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.446 -2.282 -2.357 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 5.506 3.866 0.438 0.00 0.00 +0.065 C ATOM 6 C LIG 1 4.583 2.748 0.100 0.00 0.00 +0.040 A ATOM 7 N LIG 1 4.553 1.510 0.725 0.00 0.00 -0.220 N ATOM 8 C LIG 1 3.595 0.689 0.141 0.00 0.00 +0.072 A ATOM 9 C LIG 1 2.965 1.461 -0.844 0.00 0.00 +0.003 A ATOM 10 C LIG 1 1.925 0.899 -1.616 0.00 0.00 +0.023 A ATOM 11 C LIG 1 1.529 -0.426 -1.388 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.176 -1.187 -0.415 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.206 -0.646 0.364 0.00 0.00 +0.029 A ATOM 14 C LIG 1 3.583 2.737 -0.853 0.00 0.00 +0.033 A BRANCH 7 15 ATOM 15 S LIG 1 5.763 0.961 1.825 0.00 0.00 +0.057 S ATOM 16 O LIG 1 5.210 -0.195 2.505 0.00 0.00 -0.153 OA ATOM 17 O LIG 1 6.138 2.137 2.591 0.00 0.00 -0.153 OA BRANCH 15 18 ATOM 18 C LIG 1 7.186 0.448 0.855 0.00 0.00 +0.148 C ATOM 19 C LIG 1 8.316 0.012 1.783 0.00 0.00 +0.033 C ATOM 20 C LIG 1 6.844 -0.663 -0.130 0.00 0.00 +0.033 C ENDBRANCH 15 18 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 21 ATOM 21 C LIG 1 -1.684 -0.749 -3.370 0.00 0.00 +0.140 C BRANCH 21 22 ATOM 22 C LIG 1 -2.851 -0.901 -2.419 0.00 0.00 -0.019 A ATOM 23 C LIG 1 -3.679 0.187 -2.060 0.00 0.00 +0.060 A ATOM 24 C LIG 1 -4.746 -0.030 -1.167 0.00 0.00 +0.018 A ATOM 25 C LIG 1 -4.984 -1.294 -0.603 0.00 0.00 -0.026 A ATOM 26 C LIG 1 -4.133 -2.351 -0.938 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.082 -2.156 -1.835 0.00 0.00 +0.006 A BRANCH 23 28 ATOM 28 C LIG 1 -3.438 1.575 -2.610 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -2.158 2.004 -2.410 0.00 0.00 -0.166 F ATOM 30 F LIG 1 -3.647 1.645 -3.954 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -4.237 2.533 -2.063 0.00 0.00 -0.166 F ENDBRANCH 23 28 BRANCH 25 32 ATOM 32 C LIG 1 -6.125 -1.507 0.361 0.00 0.00 +0.201 C BRANCH 32 33 ATOM 33 S LIG 1 -5.639 -0.976 1.995 0.00 0.00 -0.024 S ATOM 34 O LIG 1 -5.397 0.455 1.978 0.00 0.00 -0.174 OA ATOM 35 O LIG 1 -4.645 -1.901 2.507 0.00 0.00 -0.174 OA BRANCH 33 36 ATOM 36 C LIG 1 -7.063 -1.188 3.108 0.00 0.00 +0.131 C ATOM 37 C LIG 1 -8.298 -0.436 2.684 0.00 0.00 +0.028 C ATOM 38 C LIG 1 -8.262 -1.938 2.605 0.00 0.00 +0.028 C ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9