REMARK Name = BDB028941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.155 2.044 1.523 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.458 2.757 0.397 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.666 2.297 -0.088 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.178 2.900 -1.297 0.00 0.00 +0.261 A ATOM 5 N LIG 1 -3.353 3.890 -1.795 0.00 0.00 -0.313 N ATOM 6 H LIG 1 -3.668 4.341 -2.641 0.00 0.00 +0.170 HD ATOM 7 C LIG 1 -2.157 4.249 -1.209 0.00 0.00 +0.201 A ATOM 8 O LIG 1 -5.224 2.582 -1.849 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.113 1.260 0.771 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.666 3.721 -0.130 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.159 1.135 1.769 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.304 0.433 0.712 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.192 -0.963 0.731 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.339 -1.770 0.668 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -7.609 -1.170 0.626 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.715 0.225 0.598 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -9.252 1.011 0.530 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.569 1.023 0.634 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.226 -3.251 0.665 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.189 -3.949 0.963 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -5.042 -3.814 0.277 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -5.052 -4.821 0.160 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -4.355 -3.306 -0.263 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.762 -1.916 0.607 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.532 -2.859 0.767 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.932 2.183 2.299 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.073 0.536 0.770 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.891 0.250 0.624 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.306 1.588 1.639 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.422 1.992 1.967 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.257 -0.718 -0.764 0.00 0.00 +0.123 A ATOM 32 N LIG 1 2.788 -1.741 -1.512 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 1.461 -2.002 -1.492 0.00 0.00 +0.134 A ATOM 34 C LIG 1 0.546 -1.278 -0.752 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.126 -1.710 -0.799 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.014 -0.211 0.018 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.382 0.070 -0.006 0.00 0.00 +0.068 A BRANCH 31 44 ATOM 38 C LIG 1 7.450 -0.057 1.769 0.00 0.00 +0.039 C ATOM 39 C LIG 1 6.742 0.030 0.424 0.00 0.00 +0.133 C ATOM 40 O LIG 1 7.462 -0.807 -0.500 0.00 0.00 -0.371 OA ATOM 41 C LIG 1 6.860 -0.746 -1.808 0.00 0.00 +0.133 C ATOM 42 C LIG 1 7.692 -1.617 -2.738 0.00 0.00 +0.039 C ATOM 43 C LIG 1 5.394 -1.228 -1.762 0.00 0.00 +0.137 C ATOM 44 N LIG 1 4.630 -0.411 -0.791 0.00 0.00 -0.310 N ATOM 45 C LIG 1 5.267 -0.414 0.546 0.00 0.00 +0.137 C ENDBRANCH 31 44 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7