REMARK Name = BDB031454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.684 -0.892 -0.480 0.00 0.00 -0.013 A ATOM 2 C LIG 1 3.050 0.137 -1.200 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.704 0.376 -0.971 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.859 1.418 -1.548 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.375 1.308 -0.951 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -0.487 0.155 -0.046 0.00 0.00 +0.195 C ATOM 7 O LIG 1 1.234 2.203 -2.397 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.938 -0.355 -0.073 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.556 -1.349 0.655 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.869 -2.058 1.559 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.911 -1.623 0.454 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -0.973 0.600 1.344 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.110 1.268 2.239 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.562 1.719 3.483 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.888 1.522 3.851 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.452 2.103 5.368 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.766 0.879 2.986 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.313 0.430 1.741 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 6.033 0.004 -0.292 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.166 -1.194 -0.695 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.441 -1.601 -2.148 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 5.554 -2.297 0.133 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 6.499 -2.467 -0.023 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -1.402 -0.718 -0.720 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 -1.428 -2.082 -0.316 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 -2.570 -2.769 -1.044 0.00 0.00 +0.017 C ATOM 27 C LIG 1 -2.372 -4.219 -1.454 0.00 0.00 +0.012 C ATOM 28 C LIG 1 -2.340 -3.139 -2.500 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 -3.937 -2.301 -0.593 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -4.986 -3.105 -1.121 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -5.009 -2.942 -2.079 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.505 2.146 -1.334 0.00 0.00 +0.187 C BRANCH 32 33 ATOM 33 C LIG 1 -1.895 3.183 -0.298 0.00 0.00 +0.146 A ATOM 34 N LIG 1 -0.926 3.975 0.215 0.00 0.00 -0.237 NA ATOM 35 C LIG 1 -1.304 4.853 1.170 0.00 0.00 +0.134 A ATOM 36 C LIG 1 -2.596 4.975 1.624 0.00 0.00 +0.077 A ATOM 37 CL LIG 1 -3.034 6.087 2.845 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 -3.512 4.141 1.027 0.00 0.00 +0.134 A ATOM 39 N LIG 1 -3.196 3.243 0.066 0.00 0.00 -0.237 NA ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10