REMARK Name = BDB008675 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.579 2.508 0.292 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.626 1.577 -0.106 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.441 1.655 0.769 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.115 2.710 1.600 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.900 3.175 2.581 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.059 2.513 2.665 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.459 1.465 1.907 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.651 0.987 0.940 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.111 3.221 1.306 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.626 5.342 -0.487 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.880 4.052 -0.642 0.00 0.00 -0.047 A ATOM 12 C LIG 1 -3.598 3.905 -0.103 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -2.910 2.710 -0.297 0.00 0.00 +0.106 A ATOM 14 N LIG 1 -3.431 1.671 -0.992 0.00 0.00 -0.252 NA ATOM 15 C LIG 1 -4.665 1.839 -1.517 0.00 0.00 +0.112 A ATOM 16 C LIG 1 -5.415 2.995 -1.376 0.00 0.00 +0.023 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.004 2.982 3.740 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.796 3.848 4.574 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.194 2.335 3.731 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.683 2.741 4.476 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.032 -0.118 0.177 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.228 -0.687 -0.060 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.162 -0.918 0.678 0.00 0.00 +0.072 C ATOM 24 C LIG 1 4.468 -0.342 0.136 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 2.953 -2.386 0.274 0.00 0.00 +0.009 C ATOM 26 C LIG 1 3.999 -3.460 0.684 0.00 0.00 +0.005 C ATOM 27 C LIG 1 3.589 -4.231 -0.589 0.00 0.00 +0.001 C ATOM 28 C LIG 1 3.167 -2.871 -1.187 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -0.654 0.784 -1.331 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.008 -0.675 -1.132 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -0.578 -1.602 -2.094 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.877 -2.960 -1.967 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.627 -3.426 -0.881 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.064 -2.505 0.079 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.772 -1.144 -0.053 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -1.921 -4.899 -0.730 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -0.903 -5.564 -0.118 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -2.111 -5.527 -1.925 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -3.038 -5.155 0.008 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9