REMARK Name = BDB005684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.191 0.242 -0.733 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.107 1.527 -0.316 0.00 0.00 +0.096 A ATOM 3 C LIG 1 1.086 1.965 0.255 0.00 0.00 +0.095 A ATOM 4 C LIG 1 1.172 3.214 0.870 0.00 0.00 +0.061 A ATOM 5 C LIG 1 0.013 3.967 0.867 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -1.145 3.562 0.293 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 2.079 1.039 0.113 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.235 2.355 -0.325 0.00 0.00 +0.099 A ATOM 9 C LIG 1 1.541 0.024 -0.513 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 2.138 -1.129 -0.919 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.986 -1.918 0.006 0.00 0.00 +0.079 C ATOM 12 C LIG 1 4.492 -1.642 -0.114 0.00 0.00 +0.010 C ATOM 13 C LIG 1 4.739 -0.489 0.855 0.00 0.00 +0.005 C ATOM 14 C LIG 1 3.789 -0.759 2.020 0.00 0.00 +0.002 C ATOM 15 C LIG 1 4.999 -1.400 -1.532 0.00 0.00 +0.007 C ATOM 16 C LIG 1 4.050 -0.546 -2.363 0.00 0.00 +0.019 C ATOM 17 C LIG 1 2.708 -1.716 1.500 0.00 0.00 +0.023 C ATOM 18 C LIG 1 2.636 -1.113 -2.304 0.00 0.00 +0.108 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -0.038 5.308 1.501 0.00 0.00 +0.201 A ATOM 20 N LIG 1 1.067 5.910 1.971 0.00 0.00 -0.270 N ATOM 21 H LIG 1 2.028 5.619 1.961 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 0.683 7.098 2.461 0.00 0.00 +0.440 A ATOM 23 O LIG 1 1.424 7.931 2.959 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -0.671 7.219 2.305 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -1.107 6.018 1.663 0.00 0.00 -0.053 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 -2.503 2.074 -0.974 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -2.625 2.019 -2.370 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -3.861 1.743 -2.947 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -4.023 1.646 -4.652 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 -4.950 1.536 -2.115 0.00 0.00 +0.130 A ATOM 31 N LIG 1 -4.882 1.595 -0.764 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 -3.669 1.885 -0.231 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 -0.722 -0.772 -1.232 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 -4.274 -4.131 1.342 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -3.738 -2.762 0.923 0.00 0.00 -0.014 C ATOM 36 C LIG 1 -3.436 -2.712 -0.586 0.00 0.00 +0.003 C ATOM 37 C LIG 1 -1.960 -2.958 -0.885 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -1.047 -1.899 -0.228 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -1.650 -1.348 1.080 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -2.516 -2.387 1.781 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5