REMARK Name = BDB050107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.515 -5.289 -1.905 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -3.337 -5.394 -0.412 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -3.657 -4.277 0.344 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -4.440 -3.138 -0.162 0.00 0.00 +0.131 C ATOM 5 C LIG 1 -4.107 -1.819 0.591 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -4.329 -2.001 2.051 0.00 0.00 -0.303 NA ATOM 7 H LIG 1 -4.132 -1.122 2.526 0.00 0.00 +0.123 HD ATOM 8 C LIG 1 -3.373 -3.033 2.525 0.00 0.00 +0.076 C ATOM 9 C LIG 1 -1.917 -2.516 2.386 0.00 0.00 +0.056 C ATOM 10 C LIG 1 -1.651 -1.737 1.110 0.00 0.00 -0.029 C ATOM 11 C LIG 1 -2.684 -1.393 0.305 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -3.592 -4.389 1.802 0.00 0.00 +0.126 C ATOM 13 O LIG 1 -2.910 -6.434 0.090 0.00 0.00 -0.276 OA ENDROOT BRANCH 10 14 ATOM 14 C LIG 1 -0.241 -1.403 0.828 0.00 0.00 -0.021 A ATOM 15 C LIG 1 0.365 -1.802 -0.369 0.00 0.00 +0.008 A ATOM 16 C LIG 1 1.693 -1.464 -0.643 0.00 0.00 +0.004 A ATOM 17 C LIG 1 2.445 -0.733 0.282 0.00 0.00 -0.047 A ATOM 18 C LIG 1 1.846 -0.344 1.486 0.00 0.00 +0.004 A ATOM 19 C LIG 1 0.518 -0.682 1.759 0.00 0.00 +0.008 A BRANCH 17 20 ATOM 20 C LIG 1 3.869 -0.341 -0.025 0.00 0.00 +0.038 C BRANCH 20 21 ATOM 21 C LIG 1 3.941 1.047 -0.666 0.00 0.00 +0.046 C BRANCH 21 22 ATOM 22 C LIG 1 5.372 1.433 -1.033 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 O LIG 1 6.151 1.499 0.162 0.00 0.00 -0.492 OA BRANCH 23 24 ATOM 24 C LIG 1 7.475 1.815 0.029 0.00 0.00 +0.122 A ATOM 25 C LIG 1 8.132 2.117 -1.164 0.00 0.00 +0.065 A ATOM 26 C LIG 1 9.495 2.423 -1.145 0.00 0.00 +0.044 A ATOM 27 CL LIG 1 10.303 2.795 -2.619 0.00 0.00 -0.083 Cl ATOM 28 C LIG 1 10.209 2.430 0.052 0.00 0.00 +0.020 A ATOM 29 C LIG 1 9.555 2.130 1.244 0.00 0.00 +0.005 A ATOM 30 C LIG 1 8.193 1.825 1.229 0.00 0.00 +0.046 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 10 14 BRANCH 11 31 ATOM 31 C LIG 1 -2.517 -0.646 -0.973 0.00 0.00 +0.245 C ATOM 32 N LIG 1 -2.332 0.735 -0.914 0.00 0.00 -0.290 N ATOM 33 O LIG 1 -2.593 -1.293 -2.018 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -1.911 1.412 -2.132 0.00 0.00 +0.077 C ATOM 35 C LIG 1 -2.673 2.577 -2.717 0.00 0.00 +0.024 C ATOM 36 C LIG 1 -2.655 1.269 -3.438 0.00 0.00 +0.024 C ENDBRANCH 32 34 BRANCH 32 37 ATOM 37 C LIG 1 -2.087 1.471 0.340 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -2.923 2.724 0.489 0.00 0.00 -0.010 A ATOM 39 C LIG 1 -2.382 4.025 0.464 0.00 0.00 +0.064 A ATOM 40 CL LIG 1 -0.676 4.260 0.243 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -3.231 5.136 0.611 0.00 0.00 +0.060 A ATOM 42 CL LIG 1 -2.647 6.765 0.588 0.00 0.00 -0.082 Cl ATOM 43 C LIG 1 -4.607 4.958 0.784 0.00 0.00 +0.021 A ATOM 44 C LIG 1 -5.148 3.677 0.810 0.00 0.00 +0.002 A ATOM 45 C LIG 1 -4.314 2.570 0.665 0.00 0.00 +0.007 A ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 11 31 TORSDOF 10