REMARK Name = BDB005869 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.215 2.260 -0.176 0.00 0.00 +0.137 A ATOM 2 N LIG 1 -0.277 0.919 0.171 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.562 0.469 -0.106 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.150 1.545 -0.771 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.439 1.447 -1.289 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -4.064 0.234 -1.086 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.524 -0.822 -0.422 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.272 -0.721 0.098 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -1.312 2.623 -0.806 0.00 0.00 -0.228 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.427 0.015 -1.599 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -6.028 -1.161 -1.374 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -5.649 -1.946 -0.873 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -7.240 -1.090 -1.938 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -8.084 -1.972 -1.942 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -7.377 0.149 -2.517 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.151 0.850 -2.268 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.809 -1.876 0.848 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.527 -3.095 0.217 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -1.081 -4.178 0.968 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.702 -5.668 0.208 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.942 -4.020 2.337 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -1.222 -2.868 2.991 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -1.665 -1.835 2.235 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 1.637 3.511 -0.915 0.00 0.00 +0.016 C ATOM 25 C LIG 1 0.919 3.071 0.136 0.00 0.00 -0.012 C BRANCH 25 26 ATOM 26 C LIG 1 1.287 3.510 1.542 0.00 0.00 +0.038 C BRANCH 26 27 ATOM 27 C LIG 1 0.294 4.537 2.094 0.00 0.00 +0.001 C ATOM 28 C LIG 1 0.680 4.984 3.496 0.00 0.00 +0.004 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 29 ATOM 29 C LIG 1 0.834 0.104 0.646 0.00 0.00 +0.127 C BRANCH 29 30 ATOM 30 C LIG 1 1.384 -0.878 -0.410 0.00 0.00 +0.009 C ATOM 31 C LIG 1 2.260 -1.965 0.250 0.00 0.00 +0.005 C ATOM 32 C LIG 1 3.749 -1.651 0.152 0.00 0.00 +0.003 C ATOM 33 C LIG 1 4.223 -1.535 -1.308 0.00 0.00 -0.014 C ATOM 34 C LIG 1 4.811 -2.854 -1.812 0.00 0.00 +0.007 C ATOM 35 C LIG 1 3.108 -1.057 -2.253 0.00 0.00 +0.003 C ATOM 36 C LIG 1 2.132 -0.134 -1.533 0.00 0.00 +0.005 C ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 7