REMARK Name = BDB056622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.508 -0.592 -2.288 0.00 0.00 +0.235 C ATOM 2 N LIG 1 1.228 0.018 -1.284 0.00 0.00 -0.310 N ATOM 3 H LIG 1 0.889 -0.119 -0.329 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.629 -0.283 -3.471 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -1.644 -0.533 0.071 0.00 0.00 +0.245 C ATOM 6 N LIG 1 -1.691 -1.008 -1.238 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -0.481 -1.670 -1.791 0.00 0.00 +0.172 C ATOM 8 C LIG 1 -0.773 -2.648 -2.946 0.00 0.00 +0.101 C ATOM 9 S LIG 1 -2.170 -3.771 -2.581 0.00 0.00 -0.157 S ATOM 10 C LIG 1 -3.437 -2.524 -2.138 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -2.903 -1.092 -2.062 0.00 0.00 +0.119 C ATOM 12 O LIG 1 -0.573 -0.514 0.684 0.00 0.00 -0.273 OA BRANCH 5 13 ATOM 13 C LIG 1 -2.957 0.010 0.703 0.00 0.00 +0.205 C BRANCH 13 15 ATOM 14 C LIG 1 -4.366 0.664 2.688 0.00 0.00 +0.013 C ATOM 15 C LIG 1 -2.940 0.259 2.244 0.00 0.00 -0.003 C ATOM 16 C LIG 1 -2.563 -1.028 3.002 0.00 0.00 +0.013 C ATOM 17 C LIG 1 -1.990 1.399 2.660 0.00 0.00 +0.013 C ENDBRANCH 13 15 BRANCH 13 18 ATOM 18 O LIG 1 -3.352 1.201 0.012 0.00 0.00 -0.382 OA ATOM 19 H LIG 1 -2.627 1.844 0.108 0.00 0.00 +0.210 HD ENDBRANCH 13 18 ENDBRANCH 5 13 ENDBRANCH 1 7 BRANCH 2 20 ATOM 20 C LIG 1 2.068 1.158 -1.547 0.00 0.00 +0.140 C BRANCH 20 21 ATOM 21 C LIG 1 3.072 1.348 -0.436 0.00 0.00 -0.025 A ATOM 22 C LIG 1 4.293 0.636 -0.385 0.00 0.00 -0.029 A ATOM 23 C LIG 1 5.171 0.858 0.694 0.00 0.00 +0.006 A ATOM 24 C LIG 1 4.844 1.749 1.718 0.00 0.00 +0.020 A ATOM 25 C LIG 1 3.633 2.431 1.673 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 3.220 3.532 2.931 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 2.752 2.234 0.612 0.00 0.00 +0.025 A BRANCH 22 28 ATOM 28 C LIG 1 4.719 -0.331 -1.471 0.00 0.00 +0.113 C BRANCH 28 29 ATOM 29 N LIG 1 5.497 0.342 -2.503 0.00 0.00 -0.326 NA ATOM 30 H LIG 1 6.301 0.796 -2.072 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 4.936 1.093 -2.906 0.00 0.00 +0.119 HD ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 8