REMARK Name = BDB005794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.768 -1.550 -0.367 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -0.280 -0.302 -0.716 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.332 0.600 -0.653 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.370 -0.152 -0.105 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.599 0.435 0.188 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.695 1.779 -0.110 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.706 2.529 -0.662 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.510 1.955 -0.960 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.001 -1.456 0.066 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.948 2.502 0.161 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.032 3.804 -0.145 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.314 4.375 -0.558 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.263 4.204 0.196 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -6.716 5.329 0.065 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.938 3.127 0.721 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -6.029 2.019 0.678 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.541 2.819 -1.612 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.194 2.659 -2.960 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.733 3.518 -3.544 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 1.188 3.319 -5.186 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.281 4.527 -2.769 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.961 4.730 -1.470 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.049 3.884 -0.931 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 N LIG 1 -0.006 -2.679 -0.449 0.00 0.00 -0.299 N ATOM 25 C LIG 1 0.187 -3.193 -1.814 0.00 0.00 +0.132 C BRANCH 24 26 ATOM 26 C LIG 1 -0.275 -3.767 0.543 0.00 0.00 +0.098 C ATOM 27 C LIG 1 0.130 -3.327 1.954 0.00 0.00 +0.030 C BRANCH 26 28 ATOM 28 C LIG 1 -1.718 -4.317 0.526 0.00 0.00 +0.181 C BRANCH 28 30 ATOM 29 C LIG 1 -3.039 -6.179 1.127 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -1.722 -5.645 1.075 0.00 0.00 -0.381 OA ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 1.113 0.009 -0.998 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 1.824 0.778 0.135 0.00 0.00 +0.009 C ATOM 33 C LIG 1 3.135 1.419 -0.369 0.00 0.00 +0.005 C ATOM 34 C LIG 1 4.359 0.568 -0.048 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.535 0.352 1.466 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.511 1.365 2.067 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.198 0.389 2.226 0.00 0.00 +0.003 C ATOM 38 C LIG 1 2.057 -0.129 1.359 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8