REMARK Name = BDB060787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.235 -0.274 -0.154 0.00 0.00 +0.103 C ATOM 2 C LIG 1 1.050 -0.809 -0.834 0.00 0.00 +0.134 C ATOM 3 C LIG 1 2.221 0.118 -1.044 0.00 0.00 +0.003 A ATOM 4 C LIG 1 2.454 0.283 -2.412 0.00 0.00 +0.040 A ATOM 5 C LIG 1 3.454 1.093 -2.907 0.00 0.00 +0.039 A ATOM 6 C LIG 1 4.255 1.751 -1.974 0.00 0.00 +0.020 A ATOM 7 C LIG 1 4.056 1.583 -0.593 0.00 0.00 +0.016 A ATOM 8 BR LIG 1 5.645 2.883 -2.579 0.00 0.00 -0.050 Br ATOM 9 N LIG 1 1.566 -0.486 -3.147 0.00 0.00 -0.283 N ATOM 10 H LIG 1 1.539 -0.556 -4.155 0.00 0.00 +0.155 HD ATOM 11 C LIG 1 3.035 0.754 -0.119 0.00 0.00 +0.009 A ATOM 12 C LIG 1 0.705 -1.195 -2.322 0.00 0.00 +0.243 C ATOM 13 O LIG 1 -0.140 -1.997 -2.691 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 1.451 -2.024 -0.089 0.00 0.00 -0.288 NA ATOM 15 H LIG 1 1.894 -2.704 -0.710 0.00 0.00 +0.124 HD ATOM 16 C LIG 1 0.194 -2.587 0.482 0.00 0.00 +0.168 C ATOM 17 C LIG 1 -0.538 -1.320 0.954 0.00 0.00 +0.058 C ENDROOT BRANCH 1 21 ATOM 18 C LIG 1 -0.223 4.774 0.881 0.00 0.00 +0.071 C ATOM 19 C LIG 1 -0.137 3.294 0.866 0.00 0.00 +0.111 A ATOM 20 C LIG 1 -0.414 2.383 -0.184 0.00 0.00 +0.191 A ATOM 21 C LIG 1 -0.163 1.136 0.354 0.00 0.00 +0.174 A ATOM 22 O LIG 1 0.251 1.304 1.642 0.00 0.00 -0.357 OA ATOM 23 N LIG 1 0.266 2.643 1.964 0.00 0.00 -0.081 NA BRANCH 20 24 ATOM 24 N LIG 1 -0.840 2.671 -1.514 0.00 0.00 +0.062 N ATOM 25 O LIG 1 -0.816 1.742 -2.330 0.00 0.00 -0.126 OA ATOM 26 O LIG 1 -1.189 3.832 -1.757 0.00 0.00 -0.126 OA ENDBRANCH 20 24 ENDBRANCH 1 21 BRANCH 17 27 ATOM 27 C LIG 1 -2.026 -1.480 1.198 0.00 0.00 -0.042 A ATOM 28 C LIG 1 -2.887 -2.023 0.231 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -4.255 -2.143 0.484 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.781 -1.722 1.703 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.940 -1.176 2.669 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.572 -1.054 2.418 0.00 0.00 +0.004 A ENDBRANCH 17 27 BRANCH 16 33 ATOM 33 C LIG 1 0.375 -3.619 1.616 0.00 0.00 +0.405 C ATOM 34 F LIG 1 1.013 -3.092 2.684 0.00 0.00 -0.169 F ATOM 35 F LIG 1 -0.808 -4.109 2.042 0.00 0.00 -0.169 F ATOM 36 F LIG 1 1.108 -4.672 1.179 0.00 0.00 -0.169 F ENDBRANCH 16 33 TORSDOF 4