REMARK Name = BDB010318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.658 -0.781 -0.732 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.427 -0.201 -1.000 0.00 0.00 -0.307 N ATOM 3 C LIG 1 -0.462 -0.667 -0.054 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.349 -1.344 0.844 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.082 -1.890 1.992 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.393 -1.694 2.178 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.265 -1.086 1.353 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.832 -0.573 0.186 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.633 -1.423 0.409 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.931 -2.241 3.443 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.095 -2.854 4.298 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.103 -2.992 4.179 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.828 -3.251 5.345 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.416 -3.847 6.326 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.131 -2.874 5.130 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.156 -2.209 3.860 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 N LIG 1 2.712 -0.662 -1.591 0.00 0.00 -0.296 N ATOM 18 C LIG 1 2.724 -1.689 -2.635 0.00 0.00 +0.133 C BRANCH 17 20 ATOM 19 C LIG 1 4.973 0.328 -1.955 0.00 0.00 +0.035 C ATOM 20 C LIG 1 4.021 -0.324 -0.943 0.00 0.00 +0.121 C BRANCH 20 21 ATOM 21 C LIG 1 4.729 -1.434 -0.161 0.00 0.00 +0.061 A ATOM 22 N LIG 1 4.908 -1.213 1.171 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 5.540 -2.161 1.895 0.00 0.00 +0.111 A ATOM 24 C LIG 1 6.051 -3.326 1.356 0.00 0.00 +0.020 A ATOM 25 C LIG 1 5.907 -3.530 -0.009 0.00 0.00 +0.003 A ATOM 26 C LIG 1 5.245 -2.574 -0.778 0.00 0.00 +0.025 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 8 27 ATOM 27 N LIG 1 -2.716 0.003 -0.710 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -2.485 -0.243 -1.664 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 C LIG 1 -4.169 0.018 -0.485 0.00 0.00 +0.072 C ATOM 30 C LIG 1 -4.558 0.839 0.741 0.00 0.00 +0.028 C BRANCH 29 31 ATOM 31 C LIG 1 -4.807 -1.375 -0.559 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -6.357 -1.435 -0.700 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -6.299 -2.788 0.036 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -4.989 -2.296 0.684 0.00 0.00 +0.005 C ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 8 27 BRANCH 2 35 ATOM 35 C LIG 1 0.168 0.753 -2.062 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 0.294 2.252 -1.705 0.00 0.00 +0.009 C ATOM 37 C LIG 1 1.699 2.637 -1.220 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.818 4.138 -0.958 0.00 0.00 +0.003 C ATOM 39 C LIG 1 0.756 4.623 0.036 0.00 0.00 -0.014 C ATOM 40 C LIG 1 0.864 6.132 0.246 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -0.649 4.241 -0.444 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.767 2.740 -0.710 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 9