REMARK Name = BDB044951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.083 -4.628 0.868 0.00 0.00 +0.192 A ATOM 2 N LIG 1 -1.153 -3.713 1.177 0.00 0.00 -0.207 NA ATOM 3 C LIG 1 -0.656 -3.693 2.423 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -1.093 -4.588 3.372 0.00 0.00 +0.084 A ATOM 5 C LIG 1 -2.046 -5.481 2.951 0.00 0.00 +0.135 A ATOM 6 CL LIG 1 -2.679 -6.655 4.037 0.00 0.00 -0.062 Cl ATOM 7 N LIG 1 -2.565 -5.532 1.718 0.00 0.00 -0.210 NA ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 0.359 -2.776 2.779 0.00 0.00 -0.299 N ATOM 9 H LIG 1 0.147 -2.330 3.665 0.00 0.00 +0.154 HD BRANCH 8 10 ATOM 10 C LIG 1 1.133 -1.942 1.933 0.00 0.00 +0.032 A ATOM 11 C LIG 1 1.784 -0.820 2.482 0.00 0.00 +0.024 A ATOM 12 C LIG 1 2.602 0.007 1.696 0.00 0.00 +0.013 A ATOM 13 C LIG 1 2.793 -0.287 0.342 0.00 0.00 +0.022 A ATOM 14 C LIG 1 2.203 -1.432 -0.203 0.00 0.00 +0.013 A ATOM 15 C LIG 1 1.387 -2.251 0.590 0.00 0.00 +0.024 A BRANCH 13 16 ATOM 16 C LIG 1 3.666 0.542 -0.526 0.00 0.00 +0.193 C ATOM 17 O LIG 1 4.377 -0.016 -1.359 0.00 0.00 -0.287 OA BRANCH 16 18 ATOM 18 C LIG 1 3.708 2.024 -0.414 0.00 0.00 +0.022 A ATOM 19 C LIG 1 2.591 2.779 -0.035 0.00 0.00 +0.013 A ATOM 20 C LIG 1 2.685 4.174 0.037 0.00 0.00 +0.023 A ATOM 21 C LIG 1 3.865 4.836 -0.323 0.00 0.00 +0.025 A ATOM 22 C LIG 1 4.985 4.073 -0.664 0.00 0.00 +0.023 A ATOM 23 C LIG 1 4.904 2.679 -0.736 0.00 0.00 +0.013 A BRANCH 21 24 ATOM 24 N LIG 1 3.982 6.217 -0.138 0.00 0.00 -0.358 N ATOM 25 H LIG 1 4.713 6.651 -0.696 0.00 0.00 +0.142 HD ATOM 26 H LIG 1 3.105 6.724 -0.198 0.00 0.00 +0.142 HD ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 8 10 ENDBRANCH 3 8 BRANCH 1 27 ATOM 27 S LIG 1 -2.720 -4.653 -0.788 0.00 0.00 -0.071 S BRANCH 27 28 ATOM 28 C LIG 1 -2.293 -2.940 -1.334 0.00 0.00 +0.162 C BRANCH 28 29 ATOM 29 C LIG 1 -2.331 -2.941 -2.854 0.00 0.00 +0.318 C ATOM 30 O LIG 1 -1.355 -3.018 -3.587 0.00 0.00 -0.250 OA BRANCH 29 31 ATOM 31 O LIG 1 -3.569 -2.908 -3.393 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 -3.412 -3.013 -4.355 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 -3.245 -1.910 -0.693 0.00 0.00 +0.026 C BRANCH 33 34 ATOM 34 C LIG 1 -2.610 -0.520 -0.501 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 -2.330 0.226 -1.808 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 -1.807 1.658 -1.612 0.00 0.00 -0.000 C BRANCH 36 38 ATOM 37 C LIG 1 -2.313 4.027 -0.884 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -2.785 2.577 -0.873 0.00 0.00 -0.003 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 14