REMARK Name = BDB006117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.383 -0.421 -0.510 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -2.989 -1.786 -0.353 0.00 0.00 -0.252 N ATOM 3 C LIG 1 -2.017 -2.812 -0.263 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -2.168 -4.016 -0.124 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.754 -2.124 -0.407 0.00 0.00 +0.153 A ATOM 6 N LIG 1 0.515 -2.507 -0.433 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 1.175 -1.341 -0.648 0.00 0.00 -0.267 N ATOM 8 C LIG 1 0.339 -0.231 -0.754 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.926 -0.750 -0.560 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -3.486 2.469 -0.661 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.101 1.789 0.627 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.597 0.467 0.716 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -2.314 -0.044 2.009 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -2.515 0.713 3.164 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.016 2.001 3.059 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.276 2.940 4.475 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.312 2.533 1.808 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -4.402 -1.994 -0.270 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -5.324 -1.044 -0.738 0.00 0.00 +0.163 A ATOM 20 F LIG 1 -4.895 0.058 -1.371 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -6.704 -1.243 -0.622 0.00 0.00 +0.078 A ATOM 22 CL LIG 1 -7.809 -0.057 -1.208 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -7.200 -2.405 -0.042 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -6.308 -3.370 0.414 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -4.927 -3.166 0.298 0.00 0.00 +0.026 A ENDBRANCH 2 18 BRANCH 8 26 ATOM 26 C LIG 1 0.847 1.157 -1.038 0.00 0.00 +0.032 C ATOM 27 C LIG 1 0.209 1.736 -2.299 0.00 0.00 +0.014 C ATOM 28 C LIG 1 0.663 2.088 0.158 0.00 0.00 +0.014 C ENDBRANCH 8 26 BRANCH 7 29 ATOM 29 C LIG 1 2.625 -1.393 -0.747 0.00 0.00 +0.148 C BRANCH 29 30 ATOM 30 C LIG 1 3.290 -1.086 0.590 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 4.778 -1.002 0.465 0.00 0.00 -0.021 A ATOM 32 C LIG 1 5.549 0.166 0.162 0.00 0.00 +0.003 A ATOM 33 C LIG 1 6.891 -0.216 0.130 0.00 0.00 +0.047 A ATOM 34 C LIG 1 7.929 0.682 -0.145 0.00 0.00 +0.026 A ATOM 35 C LIG 1 7.585 2.013 -0.394 0.00 0.00 +0.002 A ATOM 36 C LIG 1 6.256 2.428 -0.367 0.00 0.00 +0.001 A ATOM 37 N LIG 1 6.935 -1.562 0.411 0.00 0.00 -0.360 N ATOM 38 H LIG 1 7.783 -2.109 0.460 0.00 0.00 +0.165 HD ATOM 39 C LIG 1 5.230 1.516 -0.091 0.00 0.00 +0.010 A ATOM 40 C LIG 1 5.671 -2.046 0.612 0.00 0.00 +0.087 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 6