REMARK Name = BDB030569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.006 1.563 -0.582 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -1.241 0.965 -0.443 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.362 -0.209 0.203 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -2.353 1.624 -0.961 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -2.218 2.820 -1.574 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.976 3.313 -1.672 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.148 2.740 -1.217 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.147 0.876 -0.118 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.945 0.456 0.792 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.390 1.657 -0.115 0.00 0.00 +0.117 C BRANCH 10 14 ATOM 11 N LIG 1 6.200 -0.377 -0.029 0.00 0.00 -0.294 NA ATOM 12 C LIG 1 6.134 0.912 0.676 0.00 0.00 +0.086 C ATOM 13 C LIG 1 4.873 1.683 0.280 0.00 0.00 +0.032 C ATOM 14 C LIG 1 3.570 0.881 0.544 0.00 0.00 +0.051 C ATOM 15 C LIG 1 3.736 -0.508 -0.121 0.00 0.00 +0.032 C ATOM 16 C LIG 1 5.029 -1.206 0.306 0.00 0.00 +0.086 C BRANCH 14 17 ATOM 17 C LIG 1 3.279 0.741 2.024 0.00 0.00 +0.179 A ATOM 18 N LIG 1 3.838 1.510 2.970 0.00 0.00 -0.061 NA ATOM 19 O LIG 1 3.257 1.048 4.151 0.00 0.00 -0.341 OA ATOM 20 C LIG 1 2.394 0.066 3.792 0.00 0.00 +0.343 A ATOM 21 N LIG 1 2.352 -0.159 2.502 0.00 0.00 -0.198 NA ENDBRANCH 14 17 BRANCH 11 22 ATOM 22 C LIG 1 7.458 -1.081 0.347 0.00 0.00 +0.180 C BRANCH 22 26 ATOM 23 N LIG 1 7.466 -1.948 -1.936 0.00 0.00 -0.328 N ATOM 24 H LIG 1 7.524 -2.716 -2.591 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 6.788 -1.212 -2.103 0.00 0.00 +0.145 HD ATOM 26 C LIG 1 7.761 -2.222 -0.628 0.00 0.00 +0.225 C ATOM 27 O LIG 1 8.275 -3.284 -0.297 0.00 0.00 -0.275 OA ENDBRANCH 22 26 ENDBRANCH 11 22 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 28 ATOM 28 N LIG 1 -3.656 1.061 -0.806 0.00 0.00 -0.305 N BRANCH 28 29 ATOM 29 C LIG 1 -4.790 2.004 -0.981 0.00 0.00 +0.075 C ATOM 30 C LIG 1 -6.035 1.891 -0.142 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -5.095 3.038 0.072 0.00 0.00 +0.024 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 -3.777 -0.194 -1.574 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 C LIG 1 -4.806 -1.119 -0.956 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -5.989 -1.435 -1.637 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -6.931 -2.291 -1.060 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -6.704 -2.855 0.204 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -5.523 -2.533 0.887 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -4.582 -1.677 0.311 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -7.734 -3.759 0.836 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -8.446 -4.478 -0.077 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -8.653 -3.068 1.565 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -7.193 -4.676 1.687 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 4 28 TORSDOF 11