REMARK Name = BDB017096 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.350 0.748 0.458 0.00 0.00 +0.082 A ATOM 2 N LIG 1 -0.697 1.641 1.455 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.718 1.093 2.179 0.00 0.00 +0.200 A ATOM 4 N LIG 1 -2.081 -0.071 1.702 0.00 0.00 -0.234 NA ATOM 5 C LIG 1 -1.252 -0.302 0.615 0.00 0.00 +0.115 A ENDROOT BRANCH 1 10 ATOM 6 F LIG 1 3.732 1.778 -3.224 0.00 0.00 -0.205 F ATOM 7 C LIG 1 2.761 1.507 -2.342 0.00 0.00 +0.127 A ATOM 8 C LIG 1 3.100 1.195 -1.031 0.00 0.00 +0.084 A ATOM 9 C LIG 1 2.090 0.906 -0.111 0.00 0.00 +0.132 A ATOM 10 C LIG 1 0.738 0.977 -0.496 0.00 0.00 +0.042 A ATOM 11 C LIG 1 0.423 1.298 -1.826 0.00 0.00 +0.016 A ATOM 12 C LIG 1 1.435 1.558 -2.750 0.00 0.00 +0.039 A BRANCH 9 13 ATOM 13 O LIG 1 2.390 0.667 1.208 0.00 0.00 -0.491 OA BRANCH 13 14 ATOM 14 C LIG 1 3.236 -0.470 1.420 0.00 0.00 +0.232 C BRANCH 14 15 ATOM 15 C LIG 1 2.413 -1.716 1.542 0.00 0.00 +0.027 C ATOM 16 C LIG 1 3.088 -3.065 1.537 0.00 0.00 +0.007 C ATOM 17 C LIG 1 2.239 -2.647 0.370 0.00 0.00 +0.007 C ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 1 10 BRANCH 5 18 ATOM 18 C LIG 1 -1.361 -1.521 -0.188 0.00 0.00 +0.092 A ATOM 19 N LIG 1 -0.731 -1.557 -1.388 0.00 0.00 -0.253 NA ATOM 20 C LIG 1 -0.845 -2.679 -2.126 0.00 0.00 +0.112 A ATOM 21 C LIG 1 -1.565 -3.790 -1.727 0.00 0.00 +0.031 A ATOM 22 C LIG 1 -2.215 -3.751 -0.493 0.00 0.00 +0.026 A ATOM 23 C LIG 1 -2.112 -2.593 0.284 0.00 0.00 +0.041 A BRANCH 22 24 ATOM 24 C LIG 1 -2.983 -4.897 -0.031 0.00 0.00 +0.204 A ATOM 25 N LIG 1 -3.637 -4.962 1.143 0.00 0.00 -0.133 NA ATOM 26 N LIG 1 -4.150 -6.198 1.061 0.00 0.00 -0.176 N ATOM 27 H LIG 1 -4.722 -6.596 1.800 0.00 0.00 +0.214 HD ATOM 28 N LIG 1 -3.864 -6.881 -0.052 0.00 0.00 -0.049 NA ATOM 29 N LIG 1 -3.112 -6.055 -0.765 0.00 0.00 -0.108 NA ENDBRANCH 22 24 ENDBRANCH 5 18 BRANCH 2 30 ATOM 30 C LIG 1 -0.103 2.939 1.740 0.00 0.00 +0.158 C BRANCH 30 31 ATOM 31 C LIG 1 -0.464 3.974 0.701 0.00 0.00 -0.026 A ATOM 32 C LIG 1 0.530 4.520 -0.126 0.00 0.00 +0.025 A ATOM 33 C LIG 1 0.196 5.462 -1.099 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 1.423 6.105 -2.119 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -1.122 5.883 -1.253 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -2.116 5.355 -0.430 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -1.790 4.406 0.542 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8