REMARK Name = BDB005851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.188 1.284 1.119 0.00 0.00 +0.150 A ATOM 2 N LIG 1 -0.472 0.105 0.958 0.00 0.00 -0.323 N ATOM 3 C LIG 1 -1.390 -0.932 0.836 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.607 -0.273 0.677 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.776 -0.982 0.409 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.629 -2.351 0.337 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.465 -3.023 0.531 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.325 -2.333 0.811 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.466 1.074 0.848 0.00 0.00 -0.229 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.798 -3.200 0.051 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.646 -4.530 0.016 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.796 -5.045 0.173 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.849 -5.050 -0.258 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.112 -6.236 -0.370 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.746 -4.017 -0.394 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.006 -2.808 -0.180 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.156 -3.148 1.099 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.374 -4.030 0.147 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.492 -4.799 0.456 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.172 -5.856 -0.711 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.046 -4.681 1.719 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.556 -3.861 2.679 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.462 -3.131 2.350 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.616 2.629 1.548 0.00 0.00 +0.171 C BRANCH 24 25 ATOM 25 C LIG 1 0.085 3.364 0.403 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -0.573 3.559 -0.828 0.00 0.00 +0.007 A ATOM 27 C LIG 1 0.046 4.242 -1.877 0.00 0.00 +0.000 A ATOM 28 C LIG 1 1.332 4.750 -1.714 0.00 0.00 +0.000 A ATOM 29 C LIG 1 1.998 4.578 -0.503 0.00 0.00 +0.000 A ATOM 30 C LIG 1 1.379 3.894 0.547 0.00 0.00 +0.007 A ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 O LIG 1 0.303 2.344 2.621 0.00 0.00 -0.374 OA ATOM 32 H LIG 1 0.237 3.133 3.198 0.00 0.00 +0.211 HD ENDBRANCH 24 31 BRANCH 24 33 ATOM 33 C LIG 1 -1.745 3.516 2.156 0.00 0.00 +0.207 C BRANCH 33 35 ATOM 34 C LIG 1 -2.132 5.456 3.452 0.00 0.00 +0.194 C ATOM 35 O LIG 1 -1.145 4.563 2.950 0.00 0.00 -0.379 OA ENDBRANCH 33 35 ENDBRANCH 24 33 ENDBRANCH 1 24 BRANCH 2 36 ATOM 36 C LIG 1 0.978 -0.015 0.887 0.00 0.00 +0.127 C BRANCH 36 37 ATOM 37 C LIG 1 1.514 -0.529 -0.466 0.00 0.00 +0.009 C ATOM 38 C LIG 1 2.991 -0.925 -0.325 0.00 0.00 +0.005 C ATOM 39 C LIG 1 3.569 -1.434 -1.644 0.00 0.00 +0.003 C ATOM 40 C LIG 1 3.393 -0.408 -2.771 0.00 0.00 -0.014 C ATOM 41 C LIG 1 3.928 -0.961 -4.091 0.00 0.00 +0.007 C ATOM 42 C LIG 1 1.922 0.001 -2.911 0.00 0.00 +0.003 C ATOM 43 C LIG 1 1.348 0.506 -1.588 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 9