REMARK Name = BDB006576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.184 0.426 -0.868 0.00 0.00 -0.310 N ATOM 2 C LIG 1 0.165 1.683 -0.286 0.00 0.00 +0.096 A ATOM 3 C LIG 1 1.438 1.805 0.268 0.00 0.00 +0.095 A ATOM 4 C LIG 1 1.792 2.933 1.009 0.00 0.00 +0.061 A ATOM 5 C LIG 1 0.807 3.893 1.149 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -0.426 3.792 0.601 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 2.217 0.719 -0.021 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -0.776 2.707 -0.139 0.00 0.00 +0.099 A ATOM 9 C LIG 1 1.462 -0.085 -0.729 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 1.821 -1.282 -1.276 0.00 0.00 -0.293 N ATOM 11 C LIG 1 2.785 -2.137 -0.493 0.00 0.00 +0.107 C ATOM 12 C LIG 1 4.233 -1.844 -0.947 0.00 0.00 +0.152 C ATOM 13 C LIG 1 5.238 -2.580 -0.049 0.00 0.00 +0.114 C ATOM 14 N LIG 1 5.023 -2.452 1.396 0.00 0.00 -0.313 NA ATOM 15 H LIG 1 5.864 -2.083 1.841 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 3.871 -1.624 1.746 0.00 0.00 +0.083 C ATOM 17 O LIG 1 4.466 -2.228 -2.321 0.00 0.00 -0.372 OA ATOM 18 C LIG 1 3.271 -2.216 -3.117 0.00 0.00 +0.179 C ATOM 19 C LIG 1 2.611 -2.110 1.035 0.00 0.00 +0.040 C ATOM 20 C LIG 1 2.273 -1.127 -2.699 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 21 ATOM 21 C LIG 1 1.046 5.134 1.927 0.00 0.00 +0.201 A ATOM 22 N LIG 1 2.279 5.487 2.329 0.00 0.00 -0.270 N ATOM 23 H LIG 1 3.171 5.058 2.165 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 2.154 6.654 2.980 0.00 0.00 +0.440 A ATOM 25 O LIG 1 3.072 7.292 3.470 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 0.831 7.006 2.998 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 0.136 5.979 2.286 0.00 0.00 -0.053 NA ENDBRANCH 5 21 BRANCH 8 28 ATOM 28 C LIG 1 -2.109 2.739 -0.714 0.00 0.00 +0.022 A ATOM 29 C LIG 1 -3.253 2.643 0.089 0.00 0.00 +0.033 A ATOM 30 C LIG 1 -4.515 2.671 -0.496 0.00 0.00 +0.060 A ATOM 31 CL LIG 1 -5.927 2.517 0.466 0.00 0.00 -0.082 Cl ATOM 32 C LIG 1 -4.603 2.810 -1.872 0.00 0.00 +0.130 A ATOM 33 N LIG 1 -3.526 2.925 -2.685 0.00 0.00 -0.261 NA ATOM 34 C LIG 1 -2.312 2.911 -2.083 0.00 0.00 +0.120 A ENDBRANCH 8 28 BRANCH 1 35 ATOM 35 C LIG 1 -0.935 -0.281 -1.469 0.00 0.00 +0.128 C BRANCH 35 40 ATOM 36 C LIG 1 -4.771 -3.524 1.544 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -3.728 -2.995 0.561 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -2.444 -2.596 1.297 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.401 -2.012 0.345 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -1.959 -0.826 -0.457 0.00 0.00 +0.009 C ATOM 41 C LIG 1 -3.244 -1.238 -1.192 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -4.287 -1.811 -0.236 0.00 0.00 +0.003 C ENDBRANCH 35 40 ENDBRANCH 1 35 TORSDOF 5