REMARK Name = BDB038229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.032 1.780 -2.160 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.265 1.030 -0.934 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.174 -0.035 -0.759 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.190 0.376 -1.351 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.317 1.900 -1.377 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.227 2.518 -2.264 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.433 2.511 -3.070 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.267 3.468 -4.062 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.579 4.202 -4.897 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 2.974 3.829 -4.343 0.00 0.00 +0.137 A ATOM 11 N LIG 1 1.902 3.304 -3.719 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.124 2.375 -2.774 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.363 1.976 -2.442 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.748 2.071 -2.756 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.394 2.855 -2.800 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 9.877 -0.746 0.755 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.014 -1.887 1.233 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.499 -2.686 2.037 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.712 -2.006 0.723 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.174 -1.014 -0.169 0.00 0.00 +0.053 A ATOM 21 C LIG 1 7.984 0.063 -0.556 0.00 0.00 +0.004 A ATOM 22 C LIG 1 7.490 1.073 -1.406 0.00 0.00 +0.033 A ATOM 23 C LIG 1 6.177 1.051 -1.887 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.394 -0.046 -1.542 0.00 0.00 +0.025 A ATOM 25 C LIG 1 5.873 -1.052 -0.688 0.00 0.00 +0.028 A ATOM 26 C LIG 1 9.361 0.157 -0.089 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 6.892 -3.151 1.179 0.00 0.00 +0.085 C ATOM 28 C LIG 1 7.513 -4.507 0.819 0.00 0.00 +0.030 C ATOM 29 C LIG 1 6.555 -3.065 2.672 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 11.169 -0.731 1.249 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 12.182 -0.069 0.516 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 13.960 3.291 0.596 0.00 0.00 +0.128 C ATOM 33 N LIG 1 13.584 1.923 0.339 0.00 0.00 -0.316 N ATOM 34 H LIG 1 14.319 1.269 0.099 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 12.377 1.428 0.802 0.00 0.00 +0.250 C ATOM 36 O LIG 1 11.537 2.133 1.354 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -2.365 -0.367 -0.681 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -2.521 -0.108 0.761 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -2.976 -1.299 1.486 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -4.432 -1.669 1.193 0.00 0.00 +0.023 C ATOM 41 C LIG 1 -5.364 -0.440 1.220 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -4.655 0.780 1.817 0.00 0.00 +0.023 C ATOM 43 C LIG 1 -3.359 1.071 1.046 0.00 0.00 +0.085 C BRANCH 41 44 ATOM 44 C LIG 1 -6.692 -0.718 1.903 0.00 0.00 -0.005 A ATOM 45 C LIG 1 -7.895 -0.534 1.204 0.00 0.00 +0.139 A ATOM 46 F LIG 1 -7.838 -0.094 -0.064 0.00 0.00 -0.204 F ATOM 47 C LIG 1 -9.132 -0.797 1.799 0.00 0.00 +0.076 A ATOM 48 C LIG 1 -9.162 -1.254 3.122 0.00 0.00 +0.061 A ATOM 49 C LIG 1 -7.980 -1.433 3.846 0.00 0.00 +0.121 A ATOM 50 C LIG 1 -6.752 -1.159 3.238 0.00 0.00 +0.052 A BRANCH 47 51 ATOM 51 C LIG 1 -10.425 -0.629 1.080 0.00 0.00 +0.248 C ATOM 52 N LIG 1 -10.399 0.049 -0.119 0.00 0.00 -0.300 N ATOM 53 H LIG 1 -9.532 0.495 -0.410 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 -11.463 -1.073 1.558 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 -11.623 0.376 -0.840 0.00 0.00 +0.160 C ATOM 56 C LIG 1 -11.327 1.546 -1.785 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -11.036 2.670 -1.377 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -11.238 1.251 -3.124 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -10.963 2.026 -3.714 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -11.017 0.011 -3.666 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -10.562 -0.105 -4.802 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -11.275 -1.179 -2.775 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -12.187 -0.816 -1.613 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 47 51 BRANCH 49 64 ATOM 64 O LIG 1 -8.161 -1.876 5.126 0.00 0.00 -0.495 OA ATOM 65 C LIG 1 -6.994 -2.149 5.892 0.00 0.00 +0.277 C ENDBRANCH 49 64 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13