REMARK Name = BDB057321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.055 -0.097 -0.960 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -0.292 0.643 0.205 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.570 0.706 0.772 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -2.634 0.039 0.171 0.00 0.00 +0.131 A ATOM 5 C LIG 1 -2.434 -0.650 -1.024 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.153 -0.713 -1.584 0.00 0.00 +0.027 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 1.201 -0.131 -1.607 0.00 0.00 -0.298 N ATOM 8 H LIG 1 1.243 -0.883 -2.287 0.00 0.00 +0.154 HD BRANCH 7 15 ATOM 9 C LIG 1 4.975 0.285 0.088 0.00 0.00 +0.108 A ATOM 10 C LIG 1 4.893 0.339 -1.313 0.00 0.00 +0.014 A ATOM 11 C LIG 1 3.607 0.224 -1.891 0.00 0.00 +0.026 A ATOM 12 C LIG 1 3.497 0.314 -3.303 0.00 0.00 +0.012 A ATOM 13 C LIG 1 4.615 0.479 -4.121 0.00 0.00 +0.001 A ATOM 14 C LIG 1 5.877 0.560 -3.553 0.00 0.00 +0.001 A ATOM 15 C LIG 1 2.494 0.031 -1.035 0.00 0.00 +0.153 A ATOM 16 N LIG 1 2.657 -0.024 0.305 0.00 0.00 -0.133 NA ATOM 17 C LIG 1 6.016 0.492 -2.167 0.00 0.00 +0.011 A ATOM 18 N LIG 1 3.893 0.099 0.872 0.00 0.00 -0.146 NA BRANCH 9 22 ATOM 19 C LIG 1 9.003 -0.959 2.995 0.00 0.00 +0.044 C ATOM 20 C LIG 1 8.081 -0.111 2.187 0.00 0.00 -0.043 A ATOM 21 C LIG 1 6.897 -0.592 1.537 0.00 0.00 +0.021 A ATOM 22 C LIG 1 6.217 0.396 0.851 0.00 0.00 +0.040 A ATOM 23 S LIG 1 6.982 1.917 1.028 0.00 0.00 -0.095 S ATOM 24 C LIG 1 8.235 1.246 1.978 0.00 0.00 +0.049 A ENDBRANCH 9 22 ENDBRANCH 7 15 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 O LIG 1 -3.875 0.194 0.740 0.00 0.00 -0.437 OA BRANCH 25 26 ATOM 26 C LIG 1 -4.649 -0.947 0.931 0.00 0.00 +0.230 A ATOM 27 C LIG 1 -6.042 -0.800 0.915 0.00 0.00 +0.062 A ATOM 28 C LIG 1 -6.784 -1.980 1.104 0.00 0.00 +0.017 A ATOM 29 C LIG 1 -6.147 -3.199 1.324 0.00 0.00 +0.021 A ATOM 30 C LIG 1 -4.766 -3.216 1.349 0.00 0.00 +0.114 A ATOM 31 N LIG 1 -4.004 -2.122 1.162 0.00 0.00 -0.220 NA BRANCH 27 32 ATOM 32 C LIG 1 -6.734 0.482 0.703 0.00 0.00 +0.081 A ATOM 33 N LIG 1 -7.795 0.430 -0.135 0.00 0.00 -0.215 NA ATOM 34 C LIG 1 -8.474 1.561 -0.340 0.00 0.00 +0.213 A ATOM 35 N LIG 1 -8.174 2.741 0.203 0.00 0.00 -0.223 NA ATOM 36 C LIG 1 -7.125 2.762 1.042 0.00 0.00 +0.116 A ATOM 37 C LIG 1 -6.368 1.654 1.335 0.00 0.00 +0.048 A BRANCH 34 38 ATOM 38 N LIG 1 -9.540 1.516 -1.214 0.00 0.00 -0.327 N ATOM 39 H LIG 1 -9.697 2.437 -1.599 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -9.411 0.756 -1.866 0.00 0.00 +0.145 HD ENDBRANCH 34 38 ENDBRANCH 27 32 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 7