REMARK Name = BDB038273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.935 0.607 1.151 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.684 0.552 1.911 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.121 -0.873 1.957 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -0.399 -1.652 0.653 0.00 0.00 -0.013 C ATOM 5 C LIG 1 0.327 -1.028 -0.552 0.00 0.00 +0.091 C ATOM 6 N LIG 1 1.710 -1.467 -0.330 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.621 -2.885 0.028 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.256 -3.045 0.703 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -1.924 -1.742 0.433 0.00 0.00 +0.027 C ATOM 10 C LIG 1 -2.728 -0.612 1.093 0.00 0.00 +0.108 C ENDROOT BRANCH 1 16 ATOM 11 C LIG 1 -4.663 2.955 1.207 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -4.025 4.139 1.545 0.00 0.00 +0.099 A ATOM 13 CL LIG 1 -4.848 5.637 1.735 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -2.670 4.056 1.744 0.00 0.00 +0.137 A ATOM 15 N LIG 1 -1.968 2.911 1.632 0.00 0.00 -0.221 NA ATOM 16 C LIG 1 -2.641 1.798 1.299 0.00 0.00 +0.220 A ATOM 17 N LIG 1 -3.966 1.805 1.079 0.00 0.00 -0.198 NA BRANCH 11 18 ATOM 18 N LIG 1 -6.064 2.966 0.968 0.00 0.00 -0.298 N ATOM 19 H LIG 1 -6.526 3.549 1.659 0.00 0.00 +0.154 HD BRANCH 18 27 ATOM 20 C LIG 1 -11.359 -0.027 0.316 0.00 0.00 +0.186 A ATOM 21 C LIG 1 -10.883 -1.074 -0.661 0.00 0.00 +0.294 A ATOM 22 O LIG 1 -11.726 -1.820 -1.164 0.00 0.00 -0.264 OA ATOM 23 N LIG 1 -9.514 -1.154 -0.942 0.00 0.00 -0.303 N ATOM 24 C LIG 1 -8.613 -0.128 -0.495 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -9.089 0.872 0.363 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.233 1.886 0.838 0.00 0.00 +0.033 A ATOM 27 C LIG 1 -6.881 1.925 0.484 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -6.426 0.960 -0.412 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -7.271 -0.052 -0.892 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -10.487 0.879 0.782 0.00 0.00 +0.061 A BRANCH 23 31 ATOM 31 C LIG 1 -9.035 -2.260 -1.801 0.00 0.00 +0.085 C ATOM 32 C LIG 1 -9.475 -3.648 -1.311 0.00 0.00 +0.030 C ATOM 33 C LIG 1 -9.408 -2.042 -3.268 0.00 0.00 +0.030 C ENDBRANCH 23 31 BRANCH 20 34 ATOM 34 O LIG 1 -12.703 -0.097 0.639 0.00 0.00 -0.477 OA BRANCH 34 35 ATOM 35 C LIG 1 -13.277 0.898 1.473 0.00 0.00 +0.324 C BRANCH 35 39 ATOM 36 C LIG 1 -14.074 3.303 -1.370 0.00 0.00 +0.128 C ATOM 37 N LIG 1 -13.774 2.150 -0.562 0.00 0.00 -0.316 N ATOM 38 H LIG 1 -13.829 1.222 -0.974 0.00 0.00 +0.148 HD ATOM 39 C LIG 1 -13.495 2.247 0.783 0.00 0.00 +0.250 C ATOM 40 O LIG 1 -13.449 3.309 1.398 0.00 0.00 -0.272 OA ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 20 34 ENDBRANCH 18 27 ENDBRANCH 11 18 ENDBRANCH 1 16 BRANCH 6 41 ATOM 41 C LIG 1 2.573 -1.195 -1.482 0.00 0.00 +0.088 C BRANCH 41 42 ATOM 42 C LIG 1 4.054 -1.547 -1.231 0.00 0.00 +0.006 C ATOM 43 C LIG 1 4.632 -0.821 -0.003 0.00 0.00 +0.024 C ATOM 44 C LIG 1 6.058 -0.297 -0.200 0.00 0.00 +0.105 C ATOM 45 N LIG 1 6.871 -1.264 -0.945 0.00 0.00 -0.330 N ATOM 46 C LIG 1 6.346 -1.694 -2.255 0.00 0.00 +0.105 C ATOM 47 C LIG 1 4.898 -1.255 -2.474 0.00 0.00 +0.024 C BRANCH 45 48 ATOM 48 C LIG 1 8.268 -1.239 -0.827 0.00 0.00 +0.030 A ATOM 49 C LIG 1 8.955 -0.188 -0.195 0.00 0.00 +0.037 A ATOM 50 C LIG 1 10.335 -0.254 -0.102 0.00 0.00 +0.051 A ATOM 51 C LIG 1 11.288 0.687 0.483 0.00 0.00 +0.255 C ATOM 52 N LIG 1 12.530 0.128 0.345 0.00 0.00 -0.222 N ATOM 53 C LIG 1 12.470 -1.055 -0.341 0.00 0.00 +0.254 C ATOM 54 O LIG 1 13.380 -1.790 -0.677 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 10.979 1.758 0.969 0.00 0.00 -0.270 OA ATOM 56 C LIG 1 11.057 -1.313 -0.608 0.00 0.00 +0.050 A ATOM 57 C LIG 1 10.441 -2.370 -1.234 0.00 0.00 +0.015 A ATOM 58 C LIG 1 9.043 -2.323 -1.333 0.00 0.00 +0.024 A BRANCH 52 59 ATOM 59 C LIG 1 13.785 0.787 0.668 0.00 0.00 +0.171 C ATOM 60 C LIG 1 14.079 1.865 -0.382 0.00 0.00 +0.240 C ATOM 61 O LIG 1 13.588 1.876 -1.509 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 15.001 2.819 -0.013 0.00 0.00 -0.255 N ATOM 63 H LIG 1 15.196 3.532 -0.705 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 15.520 3.045 1.238 0.00 0.00 +0.219 C ATOM 65 O LIG 1 16.241 4.013 1.460 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 15.203 2.015 2.298 0.00 0.00 +0.098 C ATOM 67 C LIG 1 13.834 1.392 2.069 0.00 0.00 +0.041 C ENDBRANCH 52 59 ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 6 41 TORSDOF 11