REMARK Name = BDB006111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.192 0.678 -0.320 0.00 0.00 +0.146 C ATOM 2 N LIG 1 -1.374 1.520 0.896 0.00 0.00 -0.252 N ATOM 3 C LIG 1 -0.233 1.525 1.740 0.00 0.00 +0.272 C ATOM 4 O LIG 1 0.004 2.207 2.724 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 0.669 0.582 1.115 0.00 0.00 +0.153 A ATOM 6 N LIG 1 1.868 0.094 1.400 0.00 0.00 -0.166 NA ATOM 7 N LIG 1 2.115 -0.753 0.363 0.00 0.00 -0.267 N ATOM 8 C LIG 1 1.082 -0.796 -0.572 0.00 0.00 +0.048 A ATOM 9 C LIG 1 0.143 0.079 -0.067 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.579 0.016 -2.929 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -2.812 -0.782 -1.673 0.00 0.00 -0.044 A ATOM 12 C LIG 1 -2.180 -0.473 -0.443 0.00 0.00 -0.019 A ATOM 13 C LIG 1 -2.490 -1.264 0.687 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -3.393 -2.325 0.609 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.008 -2.614 -0.601 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.126 -3.917 -0.705 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.727 -1.850 -1.732 0.00 0.00 +0.023 A ENDBRANCH 1 12 BRANCH 2 18 ATOM 18 C LIG 1 -2.556 2.277 1.135 0.00 0.00 +0.074 A ATOM 19 C LIG 1 -2.994 2.582 2.435 0.00 0.00 +0.163 A ATOM 20 F LIG 1 -2.368 2.061 3.502 0.00 0.00 -0.202 F ATOM 21 C LIG 1 -4.153 3.334 2.647 0.00 0.00 +0.078 A ATOM 22 CL LIG 1 -4.691 3.688 4.246 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -4.906 3.786 1.566 0.00 0.00 +0.023 A ATOM 24 C LIG 1 -4.504 3.470 0.272 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -3.344 2.716 0.059 0.00 0.00 +0.026 A ENDBRANCH 2 18 BRANCH 8 26 ATOM 26 C LIG 1 1.014 -1.634 -1.820 0.00 0.00 +0.032 C ATOM 27 C LIG 1 0.763 -3.109 -1.513 0.00 0.00 +0.014 C ATOM 28 C LIG 1 2.197 -1.433 -2.763 0.00 0.00 +0.014 C ENDBRANCH 8 26 BRANCH 7 29 ATOM 29 C LIG 1 3.376 -1.481 0.379 0.00 0.00 +0.150 C BRANCH 29 30 ATOM 30 C LIG 1 4.540 -0.658 -0.168 0.00 0.00 +0.080 C BRANCH 30 31 ATOM 31 C LIG 1 5.285 0.073 0.893 0.00 0.00 +0.061 A ATOM 32 N LIG 1 6.457 -0.441 1.400 0.00 0.00 -0.241 NA ATOM 33 C LIG 1 6.841 0.411 2.323 0.00 0.00 +0.196 A ATOM 34 N LIG 1 5.972 1.458 2.432 0.00 0.00 -0.351 N ATOM 35 H LIG 1 6.043 2.226 3.085 0.00 0.00 +0.166 HD ATOM 36 C LIG 1 4.981 1.265 1.513 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 6