REMARK Name = BDB005870 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.172 -1.284 0.624 0.00 0.00 +0.116 A ATOM 2 N LIG 1 -0.378 -0.165 0.824 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.156 0.962 0.580 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.389 0.436 0.197 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.445 1.266 -0.171 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.174 2.617 -0.125 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.989 3.160 0.254 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -0.961 2.351 0.628 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.383 -0.926 0.251 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.214 3.589 -0.499 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.937 4.898 -0.440 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -3.068 5.319 -0.156 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -5.043 5.546 -0.826 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.178 6.757 -0.900 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -6.008 4.615 -1.126 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.416 3.330 -0.895 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.245 3.043 1.043 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.084 3.670 0.112 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.222 4.344 0.546 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.272 5.096 -0.582 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.488 4.383 1.905 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.696 3.807 2.841 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.587 3.173 2.389 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -0.758 -2.723 0.824 0.00 0.00 +0.081 C BRANCH 24 25 ATOM 25 C LIG 1 -0.776 -3.517 -0.504 0.00 0.00 +0.013 C BRANCH 25 27 ATOM 26 C LIG 1 -2.043 -4.636 -2.373 0.00 0.00 +0.004 C ATOM 27 C LIG 1 -2.157 -3.905 -1.042 0.00 0.00 -0.003 C ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -1.605 -3.362 1.937 0.00 0.00 +0.170 C BRANCH 28 29 ATOM 29 O LIG 1 -1.106 -4.673 2.218 0.00 0.00 -0.382 OA ATOM 30 C LIG 1 -1.905 -5.338 3.188 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 1.015 -0.168 1.249 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 2.022 0.096 0.114 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.115 -1.074 -0.880 0.00 0.00 +0.005 C ATOM 34 C LIG 1 3.480 -1.205 -1.564 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.215 0.124 -1.749 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.537 1.002 -2.806 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.381 0.868 -0.411 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.405 0.424 0.683 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9