REMARK Name = BDB028903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.267 -0.305 1.633 0.00 0.00 +0.153 C ATOM 2 N LIG 1 -3.191 0.134 0.757 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -2.986 1.525 0.675 0.00 0.00 +0.264 A ATOM 4 O LIG 1 -3.651 2.354 1.289 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 -1.899 1.896 -0.201 0.00 0.00 +0.091 A ATOM 6 C LIG 1 -1.359 3.140 -0.628 0.00 0.00 +0.014 A ATOM 7 C LIG 1 -0.326 2.838 -1.500 0.00 0.00 +0.097 A ATOM 8 N LIG 1 -0.232 1.471 -1.602 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -1.188 0.890 -0.814 0.00 0.00 +0.149 A ATOM 10 N LIG 1 -1.370 -0.443 -0.695 0.00 0.00 -0.216 NA ATOM 11 C LIG 1 -2.361 -0.776 0.089 0.00 0.00 +0.115 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.727 4.505 -0.295 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -1.932 5.451 -1.310 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -2.290 6.779 -1.012 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -2.441 7.151 0.331 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -2.233 6.205 1.344 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -2.411 6.657 3.003 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -1.877 4.893 1.038 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -2.484 7.697 -2.174 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -2.349 7.310 -3.329 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -2.819 8.993 -1.916 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -2.969 9.622 -2.691 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -2.952 9.320 -0.965 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -2.794 8.437 0.672 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -2.853 8.467 1.648 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 6 12 BRANCH 8 26 ATOM 26 C LIG 1 0.703 0.760 -2.450 0.00 0.00 +0.219 C BRANCH 26 27 ATOM 27 C LIG 1 1.879 0.230 -1.656 0.00 0.00 +0.237 C ATOM 28 N LIG 1 1.734 -1.094 -1.278 0.00 0.00 -0.283 N ATOM 29 H LIG 1 0.819 -1.516 -1.436 0.00 0.00 +0.155 HD ATOM 30 O LIG 1 2.848 0.946 -1.415 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.666 -1.912 -0.589 0.00 0.00 +0.057 A ATOM 32 C LIG 1 2.320 -3.236 -0.312 0.00 0.00 +0.080 A ATOM 33 CL LIG 1 0.823 -3.922 -0.822 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 3.233 -4.024 0.362 0.00 0.00 +0.134 A ATOM 35 N LIG 1 4.446 -3.590 0.775 0.00 0.00 -0.239 NA ATOM 36 C LIG 1 4.798 -2.312 0.514 0.00 0.00 +0.123 A ATOM 37 C LIG 1 3.929 -1.468 -0.184 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 N LIG 1 6.055 -1.880 0.911 0.00 0.00 -0.311 N ATOM 39 C LIG 1 6.240 -0.499 1.393 0.00 0.00 +0.134 C ATOM 40 C LIG 1 6.992 -0.485 2.735 0.00 0.00 +0.178 C ATOM 41 O LIG 1 8.271 -1.131 2.693 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 8.313 -2.252 1.796 0.00 0.00 +0.178 C ATOM 43 C LIG 1 6.939 -2.883 1.523 0.00 0.00 +0.134 C ENDBRANCH 36 38 ENDBRANCH 28 31 ENDBRANCH 26 27 ENDBRANCH 8 26 BRANCH 11 44 ATOM 44 C LIG 1 -2.636 -2.262 0.248 0.00 0.00 +0.079 C BRANCH 44 45 ATOM 45 C LIG 1 -3.542 -2.747 -0.882 0.00 0.00 +0.043 C BRANCH 45 46 ATOM 46 C LIG 1 -3.869 -4.213 -0.738 0.00 0.00 -0.047 A ATOM 47 C LIG 1 -4.992 -4.622 -0.002 0.00 0.00 +0.006 A ATOM 48 C LIG 1 -5.278 -5.980 0.147 0.00 0.00 +0.038 A ATOM 49 C LIG 1 -4.444 -6.925 -0.435 0.00 0.00 +0.123 A ATOM 50 F LIG 1 -4.721 -8.228 -0.291 0.00 0.00 -0.205 F ATOM 51 C LIG 1 -3.325 -6.540 -1.163 0.00 0.00 +0.038 A ATOM 52 C LIG 1 -3.035 -5.183 -1.313 0.00 0.00 +0.006 A ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 11 44 TORSDOF 10