REMARK Name = BDB010517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.657 0.671 0.255 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -1.642 0.043 -0.478 0.00 0.00 +0.115 A ATOM 3 C LIG 1 -2.074 1.024 -1.360 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -3.008 0.834 -2.306 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -3.487 -0.409 -2.319 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -3.148 -1.437 -1.506 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 -1.439 2.208 -1.147 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -2.214 -1.221 -0.551 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -0.627 1.999 -0.140 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.519 -0.729 -3.331 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.040 -1.967 -3.363 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.811 -2.739 -2.759 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.936 -1.988 -4.357 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.614 -2.946 -4.689 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.965 -0.746 -4.942 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.012 0.057 -4.233 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.922 -2.345 0.325 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -2.385 -2.364 1.651 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -2.102 -3.448 2.482 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -2.658 -3.441 4.109 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -1.368 -4.532 2.006 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -0.920 -4.537 0.687 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.200 -3.453 -0.149 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 0.216 2.903 0.430 0.00 0.00 -0.297 N ATOM 25 C LIG 1 -0.132 3.369 1.796 0.00 0.00 +0.136 C ATOM 26 C LIG 1 -0.401 4.881 1.829 0.00 0.00 +0.179 C ATOM 27 O LIG 1 0.726 5.657 1.398 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 1.458 5.038 0.327 0.00 0.00 +0.179 C ATOM 29 C LIG 1 0.639 4.009 -0.465 0.00 0.00 +0.136 C ENDBRANCH 9 24 BRANCH 1 30 ATOM 30 C LIG 1 0.275 0.069 1.193 0.00 0.00 +0.128 C BRANCH 30 35 ATOM 31 C LIG 1 5.054 0.321 -0.080 0.00 0.00 +0.007 C ATOM 32 C LIG 1 4.350 -1.039 -0.037 0.00 0.00 -0.014 C ATOM 33 C LIG 1 3.227 -1.127 -1.086 0.00 0.00 +0.003 C ATOM 34 C LIG 1 1.812 -1.080 -0.500 0.00 0.00 +0.005 C ATOM 35 C LIG 1 1.712 -0.081 0.657 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.660 -0.479 1.806 0.00 0.00 +0.005 C ATOM 37 C LIG 1 3.834 -1.358 1.369 0.00 0.00 +0.003 C ENDBRANCH 30 35 ENDBRANCH 1 30 TORSDOF 5