REMARK Name = BDB028912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.496 -1.561 1.209 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.148 -0.418 1.576 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.163 -0.188 0.672 0.00 0.00 +0.091 A ATOM 4 C LIG 1 4.008 0.972 0.880 0.00 0.00 +0.263 A ATOM 5 N LIG 1 3.635 1.729 2.000 0.00 0.00 -0.302 N ATOM 6 C LIG 1 2.565 1.371 2.809 0.00 0.00 +0.204 A ATOM 7 C LIG 1 4.401 2.922 2.292 0.00 0.00 +0.153 C ATOM 8 O LIG 1 4.964 1.252 0.160 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 3.094 -1.208 -0.320 0.00 0.00 +0.014 A ATOM 10 N LIG 1 1.800 0.332 2.647 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 2.053 -2.046 0.051 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 3.885 -1.425 -1.520 0.00 0.00 -0.013 A ATOM 13 C LIG 1 5.277 -1.305 -1.480 0.00 0.00 +0.025 A ATOM 14 C LIG 1 6.044 -1.471 -2.640 0.00 0.00 +0.080 A ATOM 15 C LIG 1 5.417 -1.822 -3.845 0.00 0.00 +0.147 A ATOM 16 C LIG 1 4.025 -1.949 -3.886 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 3.198 -2.353 -5.348 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 3.263 -1.745 -2.734 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 7.516 -1.285 -2.602 0.00 0.00 +0.245 C ATOM 20 O LIG 1 8.227 -1.788 -3.464 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 8.038 -0.498 -1.613 0.00 0.00 -0.325 N ATOM 22 H LIG 1 9.021 -0.273 -1.699 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 7.464 0.164 -1.105 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 6.131 -2.037 -4.995 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 7.089 -2.054 -4.772 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 0.404 -2.174 1.945 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 -1.123 -0.292 1.702 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.326 0.223 2.084 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -0.952 -1.655 1.515 0.00 0.00 +0.237 C ATOM 30 O LIG 1 -1.801 -2.436 1.090 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 -4.546 0.777 0.590 0.00 0.00 +0.123 A ATOM 32 N LIG 1 -4.494 2.103 0.842 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 -3.358 2.613 1.369 0.00 0.00 +0.134 A ATOM 34 C LIG 1 -2.236 1.862 1.669 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.858 2.639 2.351 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 -2.268 0.492 1.403 0.00 0.00 +0.057 A ATOM 37 C LIG 1 -3.437 -0.038 0.845 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 -6.625 1.838 -1.613 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -6.820 1.140 -0.274 0.00 0.00 +0.072 C ATOM 40 N LIG 1 -5.700 0.236 0.037 0.00 0.00 -0.312 N ATOM 41 C LIG 1 -6.205 -1.022 0.610 0.00 0.00 +0.107 C ATOM 42 C LIG 1 -7.706 -0.797 0.786 0.00 0.00 +0.021 C ATOM 43 C LIG 1 -8.033 0.201 -0.311 0.00 0.00 +0.024 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7