REMARK Name = BDB005400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.858 0.430 0.049 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.890 -0.347 -0.593 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.274 0.338 -0.435 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.699 0.215 -0.789 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.214 1.469 -0.157 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.177 2.278 0.387 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.228 3.405 0.850 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.019 1.488 0.219 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.338 1.570 0.504 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.581 1.860 -0.251 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.266 2.530 0.787 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.686 2.804 2.150 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.604 2.933 0.588 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.281 2.634 -0.591 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.625 1.926 -1.586 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.452 1.532 -3.043 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.294 1.540 -1.421 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.352 -1.043 -0.248 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.915 -1.976 -1.134 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.512 -3.144 -0.654 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.551 -3.391 0.716 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.283 -4.832 1.304 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.000 -2.479 1.611 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.403 -1.310 1.133 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.722 -0.821 1.160 0.00 0.00 +0.131 A ATOM 26 C LIG 1 3.271 0.094 0.198 0.00 0.00 +0.060 A ATOM 27 C LIG 1 4.212 0.757 -0.604 0.00 0.00 +0.028 A ATOM 28 C LIG 1 5.576 0.466 -0.483 0.00 0.00 +0.037 A ATOM 29 C LIG 1 6.002 -0.505 0.432 0.00 0.00 +0.016 A ATOM 30 C LIG 1 5.076 -1.146 1.256 0.00 0.00 +0.047 A BRANCH 28 31 ATOM 31 C LIG 1 6.598 1.142 -1.323 0.00 0.00 +0.242 C ATOM 32 O LIG 1 7.687 0.629 -1.546 0.00 0.00 -0.270 OA ATOM 33 N LIG 1 6.289 2.382 -1.812 0.00 0.00 -0.325 N ATOM 34 H LIG 1 7.049 2.878 -2.260 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 5.550 2.943 -1.411 0.00 0.00 +0.145 HD ENDBRANCH 28 31 BRANCH 25 37 ATOM 36 C LIG 1 2.675 -0.718 3.200 0.00 0.00 +0.277 C ATOM 37 O LIG 1 2.843 -1.466 1.992 0.00 0.00 -0.494 OA ENDBRANCH 25 37 ENDBRANCH 1 26 BRANCH 2 38 ATOM 38 C LIG 1 1.029 -1.586 -1.349 0.00 0.00 +0.083 C ATOM 39 C LIG 1 2.115 -1.542 -2.424 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.161 -2.821 -0.461 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6