REMARK Name = BDB043695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.242 1.178 2.210 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.900 0.869 1.051 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.138 0.410 1.925 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.565 1.178 0.896 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.041 1.439 -0.187 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.716 0.381 -0.071 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.150 -0.998 -0.538 0.00 0.00 +0.147 C BRANCH 7 12 ATOM 8 C LIG 1 -2.241 -5.389 -1.663 0.00 0.00 +0.132 C ATOM 9 N LIG 1 -2.948 -4.124 -1.635 0.00 0.00 -0.299 N ATOM 10 C LIG 1 -3.912 -3.816 -0.589 0.00 0.00 +0.102 C ATOM 11 C LIG 1 -4.315 -2.379 -0.919 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -3.054 -1.754 -1.524 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -2.312 -2.961 -2.071 0.00 0.00 +0.221 C ATOM 14 O LIG 1 -1.303 -2.901 -2.756 0.00 0.00 -0.275 OA BRANCH 10 15 ATOM 15 C LIG 1 -5.115 -4.766 -0.547 0.00 0.00 +0.178 C BRANCH 15 16 ATOM 16 O LIG 1 -5.757 -4.845 -1.818 0.00 0.00 -0.393 OA ATOM 17 H LIG 1 -5.045 -4.981 -2.474 0.00 0.00 +0.209 HD ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 12 BRANCH 7 18 ATOM 18 O LIG 1 -1.985 -1.800 0.651 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -1.025 -1.794 0.878 0.00 0.00 +0.210 HD ENDBRANCH 7 18 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 -2.916 1.411 -1.204 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 -3.726 2.670 -0.799 0.00 0.00 -0.009 C ATOM 22 C LIG 1 -2.967 3.604 0.165 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -3.429 5.063 0.116 0.00 0.00 +0.000 C ATOM 24 C LIG 1 -4.882 5.185 -0.313 0.00 0.00 +0.000 C ATOM 25 C LIG 1 -5.100 4.610 -1.712 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -4.160 3.450 -2.051 0.00 0.00 +0.003 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 1.543 0.579 1.940 0.00 0.00 -0.302 N ATOM 28 H LIG 1 2.240 1.170 1.498 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 1.614 -0.776 1.663 0.00 0.00 +0.234 C ATOM 30 O LIG 1 0.611 -1.491 1.681 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 2.973 -1.268 1.136 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N LIG 1 3.048 -0.814 -0.250 0.00 0.00 -0.269 N ATOM 33 H LIG 1 2.229 -0.418 -0.700 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 3.969 -1.306 -1.122 0.00 0.00 +0.401 C ATOM 35 O LIG 1 4.900 -2.032 -0.819 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 3.674 -0.850 -2.359 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 4.509 -1.188 -3.496 0.00 0.00 +0.107 C ATOM 38 C LIG 1 4.515 -2.697 -3.759 0.00 0.00 +0.055 C ATOM 39 C LIG 1 5.927 -0.630 -3.327 0.00 0.00 +0.055 C ATOM 40 C LIG 1 3.845 -0.483 -4.689 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 4.166 -0.781 1.981 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 4.064 -1.145 3.444 0.00 0.00 -0.045 A ATOM 43 C LIG 1 4.161 -2.481 3.855 0.00 0.00 +0.004 A ATOM 44 C LIG 1 4.051 -2.814 5.206 0.00 0.00 +0.000 A ATOM 45 C LIG 1 3.852 -1.816 6.158 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.775 -0.481 5.763 0.00 0.00 +0.000 A ATOM 47 C LIG 1 3.876 -0.148 4.412 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 0.311 2.595 2.794 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 1.256 3.531 2.105 0.00 0.00 +0.038 A ATOM 50 N LIG 1 1.281 3.756 0.747 0.00 0.00 -0.348 N ATOM 51 H LIG 1 0.702 3.307 0.042 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 2.265 4.668 0.497 0.00 0.00 +0.196 A ATOM 53 N LIG 1 2.859 5.050 1.602 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 2.239 4.356 2.607 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18