REMARK Name = BDB038029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.574 1.472 0.401 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.882 1.443 0.348 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.352 0.038 -0.031 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -0.794 -0.430 -1.390 0.00 0.00 -0.006 C ATOM 5 C LIG 1 0.516 0.299 -1.747 0.00 0.00 +0.022 C ATOM 6 C LIG 1 1.345 0.638 -0.510 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.185 2.234 2.731 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.528 3.023 3.664 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 3.306 3.719 5.029 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.192 3.242 3.434 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.524 2.738 2.377 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.215 1.986 1.508 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.525 1.726 1.669 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.561 1.937 2.923 0.00 0.00 -0.298 N ATOM 15 H LIG 1 5.049 2.769 3.241 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.934 -0.172 0.878 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.408 -1.399 0.170 0.00 0.00 +0.293 A ATOM 18 O LIG 1 10.206 -2.137 -0.412 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.037 -1.637 0.208 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.525 -2.817 -0.472 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.136 -0.761 0.880 0.00 0.00 +0.052 A ATOM 22 C LIG 1 7.642 0.370 1.533 0.00 0.00 +0.004 A ATOM 23 C LIG 1 6.773 1.251 2.200 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.386 1.043 2.211 0.00 0.00 +0.033 A ATOM 25 C LIG 1 4.900 -0.105 1.583 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.757 -0.992 0.919 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.078 0.640 1.519 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.301 0.008 0.789 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 11.880 1.178 1.353 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 15.169 0.234 -0.317 0.00 0.00 +0.128 C ATOM 31 N LIG 1 13.785 0.373 0.049 0.00 0.00 -0.316 N ATOM 32 H LIG 1 13.130 -0.363 -0.205 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 13.372 1.248 1.030 0.00 0.00 +0.250 C ATOM 34 O LIG 1 14.118 2.050 1.586 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 -0.595 -1.962 -1.418 0.00 0.00 +0.031 C BRANCH 35 36 ATOM 36 C LIG 1 -1.891 -2.753 -1.251 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 O LIG 1 -2.738 -2.499 -2.368 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 -4.067 -3.065 -2.287 0.00 0.00 +0.153 C ATOM 39 C LIG 1 -4.987 -2.802 -3.486 0.00 0.00 +0.138 C ATOM 40 N LIG 1 -6.045 -2.524 -2.549 0.00 0.00 -0.324 N ATOM 41 C LIG 1 -5.118 -2.284 -1.479 0.00 0.00 +0.138 C BRANCH 40 42 ATOM 42 C LIG 1 -7.260 -1.871 -2.839 0.00 0.00 +0.043 A ATOM 43 C LIG 1 -8.048 -1.166 -1.931 0.00 0.00 +0.070 A ATOM 44 C LIG 1 -7.927 -0.866 -0.490 0.00 0.00 +0.256 C ATOM 45 N LIG 1 -9.024 -0.122 -0.131 0.00 0.00 -0.222 N ATOM 46 C LIG 1 -9.849 0.094 -1.189 0.00 0.00 +0.255 C ATOM 47 O LIG 1 -10.885 0.727 -1.233 0.00 0.00 -0.270 OA ATOM 48 O LIG 1 -7.037 -1.226 0.258 0.00 0.00 -0.269 OA ATOM 49 C LIG 1 -9.242 -0.571 -2.336 0.00 0.00 +0.051 A ATOM 50 C LIG 1 -9.732 -0.630 -3.627 0.00 0.00 +0.014 A ATOM 51 C LIG 1 -8.977 -1.336 -4.551 0.00 0.00 +0.003 A ATOM 52 C LIG 1 -7.769 -1.948 -4.159 0.00 0.00 +0.024 A BRANCH 45 53 ATOM 53 C LIG 1 -9.231 0.403 1.213 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -9.228 1.930 1.159 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -8.337 2.574 0.608 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -10.296 2.572 1.732 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -10.269 3.582 1.683 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -11.553 2.057 1.916 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -12.505 2.797 2.153 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -11.721 0.567 1.749 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -10.423 -0.188 1.964 0.00 0.00 +0.041 C ENDBRANCH 45 53 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 12