REMARK Name = BDB021830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.849 1.159 -0.431 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.041 0.474 -0.137 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.978 -0.886 -0.323 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.311 -1.187 -1.016 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.057 1.077 0.211 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 3.194 -0.073 -0.049 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.450 0.045 1.213 0.00 0.00 +0.086 C ATOM 8 C LIG 1 1.118 0.794 1.073 0.00 0.00 +0.038 C ATOM 9 C LIG 1 0.492 0.534 -0.302 0.00 0.00 +0.080 C ATOM 10 C LIG 1 1.448 0.934 -1.441 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.906 1.017 -0.978 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 4.638 -0.370 0.092 0.00 0.00 +0.054 C ATOM 13 C LIG 1 5.450 0.764 0.736 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 4.845 -1.716 0.828 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 6.904 -2.482 -0.483 0.00 0.00 +0.004 C ATOM 16 C LIG 1 6.288 -2.232 0.884 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 -2.939 -1.841 0.068 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -2.828 -3.127 -0.474 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -3.733 -4.145 -0.120 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -4.761 -3.853 0.785 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -4.868 -2.578 1.339 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.958 -1.579 0.986 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -3.617 -5.516 -0.737 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -4.114 -6.506 0.055 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -2.329 -5.869 -1.007 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -4.285 -5.609 -1.919 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -0.926 2.626 -0.345 0.00 0.00 +0.111 C BRANCH 27 28 ATOM 28 C LIG 1 -1.679 3.242 -1.535 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 -2.747 4.237 -1.092 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 N LIG 1 -3.882 3.577 -0.488 0.00 0.00 -0.314 N ATOM 31 H LIG 1 -3.739 2.642 -0.090 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -4.985 4.285 -0.060 0.00 0.00 +0.228 C ATOM 33 O LIG 1 -5.130 5.488 -0.265 0.00 0.00 -0.275 OA BRANCH 32 34 ATOM 34 C LIG 1 -6.017 3.450 0.666 0.00 0.00 +0.204 C ATOM 35 CL LIG 1 -5.469 3.163 2.329 0.00 0.00 -0.116 Cl ENDBRANCH 32 34 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11