REMARK Name = BDB016892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.075 -0.050 0.295 0.00 0.00 +0.141 A ATOM 2 N LIG 1 2.085 0.901 0.051 0.00 0.00 -0.339 N ATOM 3 H LIG 1 2.229 1.838 -0.299 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.910 0.304 0.349 0.00 0.00 +0.074 A ATOM 5 C LIG 1 -0.526 0.612 0.328 0.00 0.00 +0.161 C ATOM 6 N LIG 1 -1.076 -0.706 0.811 0.00 0.00 -0.252 N ATOM 7 C LIG 1 -0.025 -1.660 1.049 0.00 0.00 +0.272 C ATOM 8 O LIG 1 -0.103 -2.814 1.440 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 1.195 -0.958 0.742 0.00 0.00 +0.149 A ATOM 10 N LIG 1 2.530 -1.189 0.724 0.00 0.00 -0.223 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.432 -0.935 1.065 0.00 0.00 +0.058 A ATOM 12 C LIG 1 -2.925 -2.140 1.422 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.288 -2.309 1.650 0.00 0.00 -0.282 N ATOM 14 C LIG 1 -5.221 -1.295 1.531 0.00 0.00 +0.203 A ATOM 15 N LIG 1 -6.418 -1.770 1.804 0.00 0.00 -0.126 NA ATOM 16 N LIG 1 -6.287 -3.105 2.107 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -4.737 -0.007 1.161 0.00 0.00 +0.166 A ATOM 18 C LIG 1 -5.012 -3.424 2.015 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -4.420 -4.759 2.258 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -3.411 0.161 0.949 0.00 0.00 +0.074 A BRANCH 17 21 ATOM 21 O LIG 1 -5.724 0.944 1.067 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -5.366 2.243 0.617 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 6 11 BRANCH 5 23 ATOM 23 C LIG 1 -0.987 1.035 -1.055 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -1.210 2.397 -1.322 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -1.621 2.817 -2.590 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.804 1.881 -3.605 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -2.308 2.402 -5.164 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -1.576 0.530 -3.364 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -1.165 0.108 -2.097 0.00 0.00 +0.007 A ENDBRANCH 5 23 BRANCH 1 33 ATOM 30 C LIG 1 7.213 0.599 -0.246 0.00 0.00 +0.214 A ATOM 31 N LIG 1 6.368 1.590 -0.600 0.00 0.00 -0.221 NA ATOM 32 C LIG 1 5.045 1.351 -0.418 0.00 0.00 +0.126 A ATOM 33 C LIG 1 4.511 0.176 0.105 0.00 0.00 +0.036 A ATOM 34 C LIG 1 5.428 -0.821 0.455 0.00 0.00 +0.018 A ATOM 35 C LIG 1 6.796 -0.611 0.279 0.00 0.00 +0.068 A BRANCH 30 37 ATOM 36 C LIG 1 8.928 2.025 -0.955 0.00 0.00 +0.279 C ATOM 37 O LIG 1 8.575 0.762 -0.401 0.00 0.00 -0.480 OA ENDBRANCH 30 37 ENDBRANCH 1 33 TORSDOF 5