REMARK Name = BDB054300 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.954 -1.515 -0.023 0.00 0.00 +0.035 A ATOM 2 C LIG 1 -1.305 -0.922 1.060 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.043 -0.340 0.896 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.585 -0.335 -0.354 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -0.068 -0.927 -1.440 0.00 0.00 +0.005 A ATOM 6 C LIG 1 -1.329 -1.507 -1.275 0.00 0.00 +0.023 A ENDROOT BRANCH 1 11 ATOM 7 O LIG 1 -3.592 -2.255 2.339 0.00 0.00 -0.252 OA ATOM 8 C LIG 1 -3.979 -2.347 1.177 0.00 0.00 +0.308 C ATOM 9 N LIG 1 -5.248 -2.821 0.952 0.00 0.00 -0.269 N ATOM 10 H LIG 1 -5.586 -3.346 1.750 0.00 0.00 +0.156 HD ATOM 11 N LIG 1 -3.231 -2.101 0.056 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.595 -2.508 -0.794 0.00 0.00 +0.156 HD BRANCH 9 13 ATOM 13 C LIG 1 -6.020 -2.861 -0.224 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -6.106 -1.823 -1.175 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -6.841 -2.060 -2.356 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -7.540 -3.251 -2.552 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -7.526 -4.228 -1.566 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -6.778 -4.029 -0.406 0.00 0.00 +0.023 A BRANCH 14 19 ATOM 19 C LIG 1 -5.510 -0.435 -0.973 0.00 0.00 +0.121 C BRANCH 19 20 ATOM 20 N LIG 1 -6.428 0.669 -1.327 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 -7.557 0.798 -0.388 0.00 0.00 +0.085 C ATOM 22 C LIG 1 -7.179 1.361 0.986 0.00 0.00 +0.015 C ATOM 23 C LIG 1 -6.418 2.676 0.858 0.00 0.00 +0.002 C ATOM 24 C LIG 1 -5.252 2.540 -0.114 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -5.711 1.948 -1.449 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 4 26 ATOM 26 C LIG 1 1.956 0.275 -0.516 0.00 0.00 +0.054 C BRANCH 26 27 ATOM 27 C LIG 1 3.063 -0.701 -0.099 0.00 0.00 +0.107 C BRANCH 27 28 ATOM 28 N LIG 1 4.388 -0.133 -0.333 0.00 0.00 -0.328 N ATOM 29 H LIG 1 5.058 -0.773 -0.749 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 4.944 0.637 0.687 0.00 0.00 +0.134 A ATOM 31 C LIG 1 6.325 0.863 0.790 0.00 0.00 +0.098 A ATOM 32 C LIG 1 6.747 1.661 1.841 0.00 0.00 +0.234 A ATOM 33 O LIG 1 8.101 1.788 1.820 0.00 0.00 -0.435 OA ATOM 34 C LIG 1 8.571 1.079 0.750 0.00 0.00 +0.157 A ATOM 35 N LIG 1 5.987 2.244 2.774 0.00 0.00 -0.200 NA ATOM 36 C LIG 1 4.693 1.972 2.584 0.00 0.00 +0.227 A ATOM 37 C LIG 1 7.507 0.486 0.094 0.00 0.00 +0.099 A ATOM 38 CL LIG 1 7.546 -0.541 -1.264 0.00 0.00 -0.079 Cl ATOM 39 N LIG 1 4.144 1.216 1.616 0.00 0.00 -0.220 NA BRANCH 34 40 ATOM 40 C LIG 1 10.021 1.120 0.572 0.00 0.00 +0.019 A ATOM 41 C LIG 1 10.603 1.041 -0.701 0.00 0.00 +0.011 A ATOM 42 C LIG 1 11.992 1.078 -0.857 0.00 0.00 +0.001 A ATOM 43 C LIG 1 12.818 1.198 0.257 0.00 0.00 +0.000 A ATOM 44 C LIG 1 12.258 1.286 1.528 0.00 0.00 +0.001 A ATOM 45 C LIG 1 10.869 1.249 1.683 0.00 0.00 +0.011 A ENDBRANCH 34 40 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 9