REMARK Name = BDB020785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.535 0.134 -0.102 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.755 0.371 -1.247 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.423 -0.010 -1.230 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.571 0.094 -2.304 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.754 -0.426 -1.817 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.635 -0.902 -0.443 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.339 0.542 -3.410 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.182 -0.605 -0.127 0.00 0.00 +0.019 A ATOM 9 C LIG 1 0.559 -0.849 1.016 0.00 0.00 +0.009 A ATOM 10 C LIG 1 1.909 -0.471 1.024 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.904 -2.416 -0.326 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -2.706 -2.940 0.706 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -2.934 -4.316 0.815 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.355 -5.190 -0.099 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.635 -6.882 0.039 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.546 -4.703 -1.121 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.320 -3.328 -1.231 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 4.650 0.911 -1.370 0.00 0.00 +0.056 C ATOM 19 C LIG 1 4.019 0.550 -0.015 0.00 0.00 +0.164 C BRANCH 19 20 ATOM 20 C LIG 1 4.907 -0.621 0.569 0.00 0.00 +0.252 C ATOM 21 N LIG 1 6.083 -0.315 1.230 0.00 0.00 -0.299 N ATOM 22 C LIG 1 6.990 -1.371 1.648 0.00 0.00 +0.108 C ATOM 23 C LIG 1 8.304 -0.655 1.916 0.00 0.00 +0.020 C ATOM 24 C LIG 1 7.846 0.700 2.434 0.00 0.00 +0.020 C ATOM 25 C LIG 1 6.606 0.995 1.596 0.00 0.00 +0.108 C ATOM 26 O LIG 1 4.594 -1.805 0.392 0.00 0.00 -0.272 OA ENDBRANCH 19 20 BRANCH 19 27 ATOM 27 O LIG 1 4.024 1.754 0.755 0.00 0.00 -0.375 OA ATOM 28 H LIG 1 3.411 1.629 1.498 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -2.582 -0.191 0.365 0.00 0.00 -0.347 OA BRANCH 29 30 ATOM 30 C LIG 1 -2.227 1.137 0.756 0.00 0.00 +0.172 C BRANCH 30 31 ATOM 31 C LIG 1 -3.371 1.764 1.534 0.00 0.00 +0.017 C ATOM 32 C LIG 1 -4.173 2.872 0.879 0.00 0.00 +0.012 C ATOM 33 C LIG 1 -3.192 3.211 1.960 0.00 0.00 +0.012 C BRANCH 31 34 ATOM 34 C LIG 1 -4.080 0.844 2.498 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 O LIG 1 -4.946 -0.025 1.778 0.00 0.00 -0.394 OA ATOM 36 H LIG 1 -4.436 -0.299 0.992 0.00 0.00 +0.209 HD ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 37 ATOM 37 C LIG 1 -2.938 -0.612 -2.634 0.00 0.00 +0.146 C BRANCH 37 38 ATOM 38 C LIG 1 -3.919 0.531 -2.550 0.00 0.00 -0.030 A ATOM 39 C LIG 1 -5.136 0.377 -1.870 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -6.061 1.423 -1.828 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -5.774 2.627 -2.466 0.00 0.00 +0.041 A ATOM 42 CL LIG 1 -6.910 3.918 -2.406 0.00 0.00 -0.084 Cl ATOM 43 C LIG 1 -4.567 2.798 -3.140 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -3.641 1.754 -3.180 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 11