REMARK Name = BDB056427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.118 0.131 0.285 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.820 -0.279 0.426 0.00 0.00 -0.335 N ATOM 3 H LIG 1 1.133 0.083 1.069 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 1.588 -1.292 -0.467 0.00 0.00 +0.108 A ATOM 5 C LIG 1 2.801 -1.448 -1.117 0.00 0.00 +0.180 A ATOM 6 N LIG 1 3.007 -2.363 -2.087 0.00 0.00 -0.233 NA ATOM 7 C LIG 1 1.917 -3.116 -2.366 0.00 0.00 +0.135 A ATOM 8 C LIG 1 0.664 -3.015 -1.753 0.00 0.00 +0.082 A ATOM 9 CL LIG 1 -0.582 -4.082 -2.300 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 0.453 -2.058 -0.741 0.00 0.00 +0.077 A ATOM 11 N LIG 1 3.734 -0.566 -0.650 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.938 2.131 2.735 0.00 0.00 +0.068 C ATOM 13 C LIG 1 3.291 2.094 2.132 0.00 0.00 +0.071 A ATOM 14 C LIG 1 3.795 1.260 1.105 0.00 0.00 +0.058 A ATOM 15 C LIG 1 5.103 1.645 0.936 0.00 0.00 +0.119 A ATOM 16 N LIG 1 5.314 2.649 1.829 0.00 0.00 -0.274 N ATOM 17 C LIG 1 6.539 3.383 2.035 0.00 0.00 +0.172 C ATOM 18 N LIG 1 4.231 2.944 2.572 0.00 0.00 -0.176 NA ENDBRANCH 1 14 BRANCH 10 19 ATOM 19 N LIG 1 -0.715 -1.809 -0.023 0.00 0.00 -0.327 N ATOM 20 C LIG 1 -1.773 -1.143 -0.811 0.00 0.00 +0.110 C ATOM 21 C LIG 1 -3.173 -1.421 -0.237 0.00 0.00 +0.022 C ATOM 22 C LIG 1 -3.152 -1.374 1.297 0.00 0.00 +0.008 C ATOM 23 C LIG 1 -2.124 -2.348 1.889 0.00 0.00 +0.019 C ATOM 24 C LIG 1 -1.148 -2.905 0.850 0.00 0.00 +0.105 C BRANCH 21 25 ATOM 25 C LIG 1 -4.237 -0.507 -0.860 0.00 0.00 +0.110 C BRANCH 25 26 ATOM 26 N LIG 1 -4.007 0.906 -0.517 0.00 0.00 -0.194 NA ATOM 27 H LIG 1 -4.113 1.151 0.470 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 S LIG 1 -4.779 2.069 -1.465 0.00 0.00 +0.027 S ATOM 29 O LIG 1 -4.822 3.263 -0.652 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 -5.974 1.475 -2.016 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 -3.585 2.316 -2.763 0.00 0.00 +0.214 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 10 19 TORSDOF 5