REMARK Name = BDB050977 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.113 0.919 1.708 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.012 1.305 0.730 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.195 0.626 0.897 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.151 -0.237 1.429 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.851 2.162 -0.141 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.373 0.766 0.029 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.032 2.158 0.161 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.463 2.543 1.595 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.418 1.500 2.211 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.283 2.104 3.311 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.184 3.216 2.773 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.586 3.953 1.574 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.063 3.965 1.623 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.114 0.405 -1.470 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.391 1.422 -2.171 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -1.750 1.814 -1.539 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.426 -0.966 -1.657 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -3.161 -1.985 -0.975 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -2.717 -2.832 -1.156 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -2.195 -1.361 -3.130 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -3.411 -1.296 -4.079 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -4.565 -2.204 -3.650 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -2.971 -1.660 -5.501 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.345 0.916 0.914 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.575 1.805 0.487 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.706 -0.225 0.222 0.00 0.00 +0.235 C ATOM 27 O LIG 1 1.023 -1.249 0.279 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.932 -0.093 -0.717 0.00 0.00 +0.170 C ATOM 29 N LIG 1 3.635 -1.367 -0.918 0.00 0.00 -0.251 N ATOM 30 C LIG 1 4.120 -2.009 0.219 0.00 0.00 +0.404 C ATOM 31 O LIG 1 3.891 -1.629 1.360 0.00 0.00 -0.226 OA ATOM 32 C LIG 1 4.455 -1.372 -2.120 0.00 0.00 +0.147 C ATOM 33 C LIG 1 5.403 -0.184 -2.119 0.00 0.00 -0.027 A ATOM 34 C LIG 1 5.155 0.948 -1.306 0.00 0.00 -0.040 A ATOM 35 C LIG 1 6.050 2.025 -1.329 0.00 0.00 +0.004 A ATOM 36 C LIG 1 7.165 1.997 -2.165 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.399 0.893 -2.983 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.522 -0.192 -2.964 0.00 0.00 +0.005 A ATOM 39 C LIG 1 3.956 0.998 -0.371 0.00 0.00 +0.067 C BRANCH 30 40 ATOM 40 O LIG 1 4.877 -3.094 -0.088 0.00 0.00 -0.445 OA BRANCH 40 41 ATOM 41 C LIG 1 5.491 -3.898 0.952 0.00 0.00 +0.107 C ATOM 42 C LIG 1 6.519 -3.085 1.745 0.00 0.00 +0.055 C ATOM 43 C LIG 1 4.437 -4.540 1.861 0.00 0.00 +0.055 C ATOM 44 C LIG 1 6.227 -5.013 0.193 0.00 0.00 +0.055 C ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.205 1.946 2.846 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 -0.553 1.502 5.199 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -0.837 1.752 3.915 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 16