REMARK Name = BDB011056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.975 1.609 0.307 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.632 0.275 0.530 0.00 0.00 -0.322 N ATOM 3 C LIG 1 1.731 -0.502 0.190 0.00 0.00 +0.114 A ATOM 4 C LIG 1 2.625 0.400 -0.362 0.00 0.00 +0.183 A ATOM 5 N LIG 1 3.813 0.074 -0.890 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 4.067 -1.232 -0.828 0.00 0.00 +0.202 A ATOM 7 N LIG 1 3.286 -2.200 -0.295 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 2.096 -1.845 0.245 0.00 0.00 +0.102 A ATOM 9 N LIG 1 2.156 1.669 -0.288 0.00 0.00 -0.210 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.353 -1.701 -1.392 0.00 0.00 +0.220 A ATOM 11 N LIG 1 5.658 -3.008 -1.326 0.00 0.00 -0.269 N ATOM 12 H LIG 1 5.105 -3.745 -0.922 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 6.860 -3.157 -1.898 0.00 0.00 +0.440 A ATOM 14 O LIG 1 7.467 -4.208 -2.022 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 7.295 -1.926 -2.323 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 6.269 -0.991 -1.968 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.346 -2.920 0.870 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.224 -3.023 2.263 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.496 -4.073 2.818 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.318 -4.204 4.519 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -0.084 -4.999 1.967 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.021 -4.945 0.618 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.743 -3.919 0.106 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 0.157 2.887 0.625 0.00 0.00 +0.126 C ATOM 25 C LIG 1 1.099 3.855 1.397 0.00 0.00 +0.043 C ATOM 26 C LIG 1 0.699 5.328 1.365 0.00 0.00 +0.003 C ATOM 27 C LIG 1 0.421 5.806 -0.051 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.661 4.969 -0.715 0.00 0.00 +0.003 C ATOM 29 C LIG 1 -0.309 3.480 -0.732 0.00 0.00 +0.043 C BRANCH 24 31 ATOM 30 C LIG 1 -2.063 3.251 1.622 0.00 0.00 +0.195 C ATOM 31 O LIG 1 -0.893 2.468 1.502 0.00 0.00 -0.369 OA ENDBRANCH 24 31 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.654 -0.236 0.977 0.00 0.00 +0.127 C BRANCH 32 33 ATOM 33 C LIG 1 -1.796 -0.119 -0.055 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -3.125 -0.613 0.555 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -3.405 -2.075 0.221 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -3.511 -2.314 -1.297 0.00 0.00 -0.014 C ATOM 37 C LIG 1 -4.969 -2.333 -1.759 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.712 -1.284 -2.113 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.455 -0.849 -1.370 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 6