REMARK Name = BDB005753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.341 -0.018 0.895 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.352 0.070 -0.065 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.203 -1.190 -0.214 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.411 -1.938 0.787 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.049 -3.267 1.012 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -0.939 -3.769 0.186 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.529 -3.055 -0.802 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.172 -1.766 -1.042 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.359 -1.207 1.449 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.429 -5.162 0.329 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.798 -6.056 1.109 0.00 0.00 -0.270 N ATOM 12 H LIG 1 0.044 -5.977 1.649 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.476 -7.209 1.003 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.181 -8.255 1.559 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.543 -7.015 0.169 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.472 -5.653 -0.259 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.829 -1.125 -2.168 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -1.137 -0.789 -3.339 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -1.812 -0.178 -4.392 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -0.976 0.263 -5.824 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -3.166 0.077 -4.252 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -3.878 -0.243 -3.146 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.198 -0.857 -2.146 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.250 1.398 0.260 0.00 0.00 +0.162 C ATOM 25 N LIG 1 2.163 1.014 1.202 0.00 0.00 -0.289 N ATOM 26 C LIG 1 2.631 1.150 2.589 0.00 0.00 +0.109 C ATOM 27 C LIG 1 4.095 1.568 2.495 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.203 2.221 1.129 0.00 0.00 +0.033 C BRANCH 24 31 ATOM 29 N LIG 1 4.193 -0.905 0.348 0.00 0.00 -0.314 N ATOM 30 H LIG 1 3.530 -1.037 1.110 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 4.002 0.228 -0.416 0.00 0.00 +0.234 C ATOM 32 O LIG 1 4.461 0.345 -1.553 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 33 C LIG 1 3.870 -2.914 -1.032 0.00 0.00 +0.024 C ATOM 34 C LIG 1 4.828 -2.087 -0.192 0.00 0.00 +0.101 C ENDBRANCH 29 34 ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.109 1.302 -0.683 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.443 1.823 -0.115 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.002 2.921 -1.033 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -3.310 3.498 -0.496 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.149 4.027 0.933 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -4.480 4.555 1.466 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.591 2.937 1.856 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.284 2.354 1.319 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7