REMARK Name = BDB046269 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.841 -1.217 0.043 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.018 -0.099 0.356 0.00 0.00 +0.007 A ATOM 3 C LIG 1 1.200 -0.328 1.053 0.00 0.00 +0.006 A ATOM 4 C LIG 1 2.001 0.784 1.406 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.648 2.087 1.064 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.474 2.315 0.367 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.569 -1.655 1.384 0.00 0.00 +0.056 A ATOM 8 C LIG 1 0.737 -2.731 1.079 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.344 1.239 0.021 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.460 -2.511 0.411 0.00 0.00 +0.027 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 2.808 -1.929 2.043 0.00 0.00 -0.216 N ATOM 12 H LIG 1 2.763 -2.372 2.961 0.00 0.00 +0.174 HD BRANCH 11 13 ATOM 13 S LIG 1 4.084 -2.555 1.125 0.00 0.00 +0.072 S ATOM 14 O LIG 1 5.060 -3.031 2.083 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 3.566 -3.430 0.096 0.00 0.00 -0.150 OA BRANCH 13 16 ATOM 16 C LIG 1 4.758 -1.107 0.351 0.00 0.00 +0.109 A ATOM 17 C LIG 1 4.337 -0.751 -0.933 0.00 0.00 +0.032 A ATOM 18 C LIG 1 4.865 0.391 -1.544 0.00 0.00 +0.047 A ATOM 19 C LIG 1 5.820 1.165 -0.880 0.00 0.00 +0.120 A ATOM 20 C LIG 1 6.248 0.784 0.397 0.00 0.00 +0.047 A ATOM 21 C LIG 1 5.727 -0.354 1.015 0.00 0.00 +0.032 A BRANCH 19 22 ATOM 22 O LIG 1 6.408 2.302 -1.360 0.00 0.00 -0.495 OA ATOM 23 C LIG 1 6.033 2.718 -2.668 0.00 0.00 +0.277 C ENDBRANCH 19 22 ENDBRANCH 13 16 ENDBRANCH 11 13 ENDBRANCH 7 11 BRANCH 1 24 ATOM 24 N LIG 1 -2.097 -1.111 -0.643 0.00 0.00 -0.192 N BRANCH 24 25 ATOM 25 S LIG 1 -3.536 -1.140 0.247 0.00 0.00 +0.075 S ATOM 26 O LIG 1 -3.414 -2.091 1.333 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -4.644 -1.217 -0.683 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.592 0.482 0.979 0.00 0.00 +0.109 A ATOM 29 C LIG 1 -3.021 0.693 2.238 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -3.061 1.967 2.814 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -3.685 3.021 2.143 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -4.279 2.790 0.898 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -4.245 1.522 0.314 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 O LIG 1 -3.785 4.310 2.590 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -3.226 4.594 3.866 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -2.136 -0.627 -2.036 0.00 0.00 +0.252 C BRANCH 36 37 ATOM 37 C LIG 1 -2.847 -1.560 -2.994 0.00 0.00 +0.326 C ATOM 38 O LIG 1 -3.383 -1.175 -4.028 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.743 -2.862 -2.605 0.00 0.00 -0.464 OA BRANCH 39 41 ATOM 40 C LIG 1 -4.864 -3.948 -3.027 0.00 0.00 +0.048 C ATOM 41 C LIG 1 -3.408 -3.823 -3.436 0.00 0.00 +0.229 C ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 1 24 TORSDOF 12