REMARK Name = BDB036543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.042 2.032 -0.615 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.716 0.880 -0.124 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.020 -0.056 0.654 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.324 0.205 0.904 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.008 1.311 0.440 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -2.325 1.131 0.940 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -2.425 0.007 1.654 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -1.169 -0.572 1.631 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -0.319 2.257 -0.342 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.232 4.078 -1.843 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.831 2.879 -1.367 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.090 0.731 -0.454 0.00 0.00 -0.295 N ATOM 13 H LIG 1 3.390 1.526 -1.014 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.999 -0.226 -0.160 0.00 0.00 +0.145 A ATOM 15 N LIG 1 3.821 -1.345 0.547 0.00 0.00 -0.156 NA ATOM 16 N LIG 1 5.023 -1.949 0.540 0.00 0.00 -0.269 N ATOM 17 C LIG 1 5.183 -3.210 1.220 0.00 0.00 +0.172 C ATOM 18 C LIG 1 5.974 -1.242 -0.132 0.00 0.00 +0.044 A ATOM 19 C LIG 1 5.340 -0.124 -0.615 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 7.458 -1.621 -0.347 0.00 0.00 +0.038 C ATOM 21 C LIG 1 8.359 -1.738 0.854 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.525 -0.588 -0.095 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -3.376 2.006 0.700 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -3.278 2.721 -0.013 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -4.979 1.661 1.046 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -5.752 2.680 0.359 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -5.082 1.517 2.483 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -5.299 0.131 0.216 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.940 0.000 -1.135 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -5.124 -1.217 -1.800 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -5.724 -2.287 -1.141 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -6.133 -2.144 0.183 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -5.908 -0.944 0.869 0.00 0.00 +0.150 A BRANCH 29 34 ATOM 34 O LIG 1 -4.351 1.040 -1.811 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -5.234 1.562 -2.809 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -6.409 -0.829 2.136 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -5.616 -1.558 3.075 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 9