REMARK Name = BDB023773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.814 -0.768 0.509 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -2.709 -0.776 -0.913 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.591 -1.521 -1.249 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.099 -1.793 -2.487 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -1.864 -1.327 -3.425 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -1.622 -1.468 -4.899 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -2.989 -1.131 -5.488 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -3.602 -0.171 -4.483 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -3.034 -0.590 -3.232 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -1.022 -1.973 -0.090 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.505 -0.206 -1.988 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -4.460 0.546 -1.820 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -1.746 -1.514 0.982 0.00 0.00 +0.097 A ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 -5.268 -0.184 3.333 0.00 0.00 +0.198 A ATOM 15 C LIG 1 -4.340 -0.807 2.487 0.00 0.00 +0.176 A ATOM 16 F LIG 1 -3.973 -2.074 2.752 0.00 0.00 -0.201 F ATOM 17 C LIG 1 -3.789 -0.137 1.387 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.202 1.174 1.127 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -5.186 1.787 1.915 0.00 0.00 +0.082 A ATOM 20 C LIG 1 -5.702 1.115 3.039 0.00 0.00 +0.174 A BRANCH 19 21 ATOM 21 C LIG 1 -5.696 3.135 1.558 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -6.263 3.827 2.397 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -5.569 3.547 0.260 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -5.405 2.886 -0.492 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -6.057 4.399 0.013 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 14 27 ATOM 26 C LIG 1 -5.796 -0.279 5.626 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -5.737 -0.952 4.370 0.00 0.00 -0.489 OA ENDBRANCH 14 27 BRANCH 20 28 ATOM 28 O LIG 1 -6.653 1.698 3.840 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -6.769 2.635 3.561 0.00 0.00 +0.292 HD ENDBRANCH 20 28 ENDBRANCH 1 17 BRANCH 10 30 ATOM 30 C LIG 1 0.150 -2.826 -0.009 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 1.432 -2.021 0.062 0.00 0.00 +0.237 C ATOM 32 N LIG 1 1.707 -1.299 -1.088 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.983 -1.296 -1.810 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 2.135 -2.061 1.069 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 2.827 -0.462 -1.339 0.00 0.00 +0.057 A ATOM 36 C LIG 1 2.846 0.309 -2.500 0.00 0.00 +0.080 A ATOM 37 CL LIG 1 1.556 0.297 -3.643 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 3.945 1.116 -2.730 0.00 0.00 +0.134 A ATOM 39 N LIG 1 5.004 1.207 -1.894 0.00 0.00 -0.239 NA ATOM 40 C LIG 1 5.002 0.474 -0.759 0.00 0.00 +0.123 A ATOM 41 C LIG 1 3.928 -0.378 -0.478 0.00 0.00 +0.068 A BRANCH 40 42 ATOM 42 N LIG 1 6.111 0.549 0.085 0.00 0.00 -0.308 N ATOM 43 C LIG 1 5.903 0.496 1.553 0.00 0.00 +0.097 C ATOM 44 C LIG 1 6.402 -0.849 2.087 0.00 0.00 +0.030 C ATOM 45 C LIG 1 6.634 1.672 2.244 0.00 0.00 +0.182 C ATOM 46 O LIG 1 8.038 1.737 1.966 0.00 0.00 -0.376 OA ATOM 47 C LIG 1 8.365 1.419 0.604 0.00 0.00 +0.179 C ATOM 48 C LIG 1 7.176 1.467 -0.366 0.00 0.00 +0.135 C ENDBRANCH 40 42 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 8