REMARK Name = BDB028974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.872 -1.826 -1.476 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.454 -2.265 -0.319 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.655 -1.608 -0.169 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.473 -1.930 0.981 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.878 -2.875 1.826 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.646 -3.447 1.540 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.606 -3.263 3.014 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.580 -1.438 1.180 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.803 -0.718 -1.266 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.900 -3.185 0.506 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.683 -0.884 -2.064 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.854 0.234 -1.572 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -5.227 1.198 -0.626 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.241 2.134 -0.899 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -6.885 2.088 -2.144 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -6.508 1.122 -3.088 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -7.293 1.058 -4.626 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -5.499 0.202 -2.810 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -6.546 3.126 0.175 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.875 3.198 1.198 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.601 3.968 -0.015 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.117 3.969 -0.889 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.788 4.676 0.679 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -7.881 2.983 -2.458 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -8.184 2.771 -3.363 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.608 -2.303 -2.006 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.831 -1.922 -0.084 0.00 0.00 -0.283 N ATOM 28 H LIG 1 0.128 -2.504 0.378 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.572 -1.571 -1.400 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.217 -0.769 -2.072 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.944 -0.216 1.134 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.951 -0.593 2.431 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.947 -1.380 2.879 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.907 -1.834 2.090 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 0.696 -2.838 2.794 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.887 -1.461 0.745 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.931 -0.657 0.275 0.00 0.00 +0.068 A BRANCH 31 42 ATOM 38 C LIG 1 7.232 1.601 0.901 0.00 0.00 +0.135 C ATOM 39 O LIG 1 6.845 2.760 0.136 0.00 0.00 -0.373 OA ATOM 40 C LIG 1 5.429 2.929 0.018 0.00 0.00 +0.179 C ATOM 41 C LIG 1 4.691 1.625 -0.324 0.00 0.00 +0.134 C ATOM 42 N LIG 1 4.986 0.575 0.665 0.00 0.00 -0.310 N ATOM 43 C LIG 1 6.058 0.889 1.620 0.00 0.00 +0.138 C BRANCH 38 45 ATOM 44 C LIG 1 9.252 1.276 -0.611 0.00 0.00 +0.006 C ATOM 45 C LIG 1 8.000 0.639 -0.021 0.00 0.00 +0.030 C ENDBRANCH 38 45 ENDBRANCH 31 42 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 8