REMARK Name = BDB058405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.272 0.126 -0.097 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.404 -0.358 0.789 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.982 0.379 -0.592 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.162 0.959 -1.663 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.137 -0.169 0.263 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.348 0.580 -0.066 0.00 0.00 -0.299 N ATOM 7 H LIG 1 -3.689 0.474 -1.012 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.558 1.819 0.499 0.00 0.00 +0.261 C ATOM 9 O LIG 1 -2.765 2.329 1.283 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.782 2.453 0.069 0.00 0.00 +0.103 A ATOM 11 N LIG 1 -5.897 1.788 -0.392 0.00 0.00 -0.351 N ATOM 12 H LIG 1 -5.978 0.782 -0.448 0.00 0.00 +0.166 HD ATOM 13 C LIG 1 -6.904 2.672 -0.704 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -6.432 3.949 -0.403 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -7.277 5.054 -0.617 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -8.562 4.833 -1.123 0.00 0.00 +0.042 A ATOM 17 C LIG 1 -9.012 3.547 -1.415 0.00 0.00 +0.022 A ATOM 18 CL LIG 1 -9.607 6.177 -1.389 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -8.188 2.436 -1.209 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.109 3.797 0.090 0.00 0.00 +0.041 A ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 -2.294 -1.672 -0.024 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -3.537 -2.277 0.589 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -4.553 -2.786 -0.235 0.00 0.00 +0.012 A ATOM 24 C LIG 1 -5.735 -3.315 0.308 0.00 0.00 -0.018 A ATOM 25 C LIG 1 -5.900 -3.341 1.710 0.00 0.00 -0.018 A ATOM 26 C LIG 1 -7.085 -3.862 2.253 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -8.094 -4.354 1.423 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -7.929 -4.333 0.041 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.875 -2.845 2.530 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -6.757 -3.817 -0.513 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.705 -2.322 1.976 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 1.487 0.596 -0.760 0.00 0.00 +0.169 C BRANCH 32 35 ATOM 33 N LIG 1 3.878 0.004 -0.865 0.00 0.00 -0.302 N ATOM 34 H LIG 1 3.998 0.826 -1.452 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 2.664 -0.287 -0.296 0.00 0.00 +0.234 C ATOM 36 O LIG 1 2.507 -1.224 0.488 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 5.122 -0.615 -0.411 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 6.260 0.380 -0.746 0.00 0.00 +0.238 C ATOM 39 N LIG 1 7.465 0.051 -0.155 0.00 0.00 -0.284 N ATOM 40 H LIG 1 7.470 -0.781 0.440 0.00 0.00 +0.155 HD ATOM 41 O LIG 1 6.042 1.344 -1.483 0.00 0.00 -0.273 OA BRANCH 39 42 ATOM 42 C LIG 1 8.694 0.732 -0.259 0.00 0.00 +0.034 A ATOM 43 C LIG 1 8.886 1.891 -1.017 0.00 0.00 +0.026 A ATOM 44 C LIG 1 10.143 2.504 -1.063 0.00 0.00 +0.040 A ATOM 45 C LIG 1 11.203 1.957 -0.354 0.00 0.00 +0.124 A ATOM 46 F LIG 1 12.405 2.546 -0.400 0.00 0.00 -0.205 F ATOM 47 C LIG 1 11.034 0.806 0.404 0.00 0.00 +0.040 A ATOM 48 C LIG 1 9.779 0.194 0.451 0.00 0.00 +0.026 A ENDBRANCH 39 42 ENDBRANCH 37 38 BRANCH 37 49 ATOM 49 C LIG 1 5.350 -1.978 -1.093 0.00 0.00 +0.043 C BRANCH 49 50 ATOM 50 C LIG 1 5.161 -3.167 -0.145 0.00 0.00 +0.123 C BRANCH 50 52 ATOM 51 O LIG 1 7.101 -2.388 1.104 0.00 0.00 -0.251 OA ATOM 52 C LIG 1 6.229 -3.222 0.913 0.00 0.00 +0.305 C BRANCH 52 53 ATOM 53 O LIG 1 6.136 -4.324 1.677 0.00 0.00 -0.481 OA ATOM 54 H LIG 1 6.845 -4.247 2.348 0.00 0.00 +0.295 HD ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 37 49 ENDBRANCH 33 37 ENDBRANCH 32 35 BRANCH 32 55 ATOM 55 C LIG 1 1.703 2.098 -0.558 0.00 0.00 +0.152 C BRANCH 55 56 ATOM 56 C LIG 1 1.950 2.459 0.885 0.00 0.00 +0.307 C ATOM 57 O LIG 1 2.546 1.754 1.685 0.00 0.00 -0.251 OA BRANCH 56 58 ATOM 58 O LIG 1 1.496 3.688 1.216 0.00 0.00 -0.481 OA ATOM 59 H LIG 1 0.993 4.148 0.516 0.00 0.00 +0.295 HD ENDBRANCH 56 58 ENDBRANCH 55 56 ENDBRANCH 32 55 ENDBRANCH 1 32 TORSDOF 17