REMARK Name = BDB031121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.434 1.190 0.576 0.00 0.00 +0.009 A ATOM 2 C LIG 1 -1.620 0.669 -0.369 0.00 0.00 +0.100 A ATOM 3 N LIG 1 -1.385 1.356 -1.567 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -1.999 2.568 -1.874 0.00 0.00 +0.138 A ATOM 5 N LIG 1 -1.682 2.987 -3.079 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 -0.817 2.046 -3.566 0.00 0.00 +0.141 A ATOM 7 C LIG 1 -2.849 3.135 -0.889 0.00 0.00 +0.047 A ATOM 8 C LIG 1 -0.594 1.026 -2.656 0.00 0.00 +0.091 A ATOM 9 C LIG 1 -3.056 2.489 0.274 0.00 0.00 +0.012 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 0.261 -0.143 -2.761 0.00 0.00 +0.091 A ATOM 11 N LIG 1 1.070 -0.356 -1.697 0.00 0.00 -0.231 NA ATOM 12 C LIG 1 1.930 -1.393 -1.747 0.00 0.00 +0.120 A ATOM 13 C LIG 1 1.955 -2.265 -2.834 0.00 0.00 +0.043 A ATOM 14 C LIG 1 1.115 -2.036 -3.921 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.258 -0.946 -3.892 0.00 0.00 +0.030 A BRANCH 12 16 ATOM 16 N LIG 1 2.790 -1.665 -0.668 0.00 0.00 -0.322 N ATOM 17 H LIG 1 3.722 -1.841 -1.042 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 2.848 -0.617 0.367 0.00 0.00 +0.120 C ATOM 19 C LIG 1 3.940 -0.921 1.392 0.00 0.00 +0.201 C ATOM 20 F LIG 1 5.129 -0.412 0.983 0.00 0.00 -0.242 F ATOM 21 C LIG 1 3.439 -0.212 2.636 0.00 0.00 +0.119 C ATOM 22 N LIG 1 2.006 -0.510 2.659 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 1.490 0.212 3.166 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 1.585 -0.539 1.245 0.00 0.00 +0.106 C ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 8 10 BRANCH 1 26 ATOM 25 C LIG 1 -2.431 -0.965 1.982 0.00 0.00 +0.056 C ATOM 26 C LIG 1 -2.775 0.533 1.922 0.00 0.00 +0.184 C BRANCH 26 27 ATOM 27 C LIG 1 -2.048 1.246 3.104 0.00 0.00 +0.422 C ATOM 28 F LIG 1 -2.363 0.685 4.297 0.00 0.00 -0.167 F ATOM 29 F LIG 1 -0.699 1.164 2.977 0.00 0.00 -0.167 F ATOM 30 F LIG 1 -2.361 2.561 3.187 0.00 0.00 -0.167 F ENDBRANCH 26 27 BRANCH 26 31 ATOM 31 O LIG 1 -4.215 0.597 2.075 0.00 0.00 -0.376 OA ATOM 32 H LIG 1 -4.609 0.225 1.266 0.00 0.00 +0.211 HD ENDBRANCH 26 31 ENDBRANCH 1 26 TORSDOF 6