REMARK Name = BDB041820 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.351 1.270 1.792 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.375 0.480 0.461 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.481 1.083 -0.440 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.368 0.383 -0.935 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.376 2.474 -0.675 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.579 3.200 0.227 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.121 4.509 0.150 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.795 4.960 1.391 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -2.713 3.862 2.153 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -2.267 3.999 3.562 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -3.143 2.711 1.449 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -0.014 0.043 3.289 0.00 0.00 -0.030 A ATOM 13 C LIG 1 -0.965 0.523 2.373 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -2.279 0.830 2.772 0.00 0.00 -0.037 A ATOM 15 C LIG 1 -2.620 0.669 4.127 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -1.679 0.227 5.053 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -0.386 -0.085 4.637 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 1.400 -0.333 2.900 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 1.614 -1.586 0.786 0.00 0.00 +0.241 C ATOM 20 N LIG 1 1.636 -0.399 1.478 0.00 0.00 -0.307 N ATOM 21 H LIG 1 1.913 0.445 0.997 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 1.370 -2.681 1.281 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 1.299 -0.561 -1.416 0.00 0.00 +0.019 C ATOM 24 C LIG 1 1.970 -1.443 -0.655 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 2.971 -2.429 -1.196 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 4.367 -2.096 -0.865 0.00 0.00 -0.296 NA ATOM 27 C LIG 1 4.803 -0.833 -1.493 0.00 0.00 +0.100 C ATOM 28 C LIG 1 6.335 -0.750 -1.685 0.00 0.00 +0.100 C ATOM 29 N LIG 1 6.807 -1.766 -2.645 0.00 0.00 -0.293 NA ATOM 30 C LIG 1 6.069 -3.038 -2.517 0.00 0.00 +0.100 C ATOM 31 C LIG 1 5.282 -3.206 -1.196 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 32 C LIG 1 8.267 -2.002 -2.709 0.00 0.00 +0.108 C ATOM 33 C LIG 1 9.099 -0.712 -2.719 0.00 0.00 +0.181 C ATOM 34 O LIG 1 9.477 -0.900 -1.327 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 8.937 -2.250 -1.351 0.00 0.00 +0.181 C ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 -2.821 5.313 -0.986 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -2.617 4.739 -2.248 0.00 0.00 +0.028 A ATOM 38 C LIG 1 -2.287 5.546 -3.340 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -2.139 6.922 -3.176 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.311 7.496 -1.916 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -2.644 6.695 -0.822 0.00 0.00 +0.028 A ENDBRANCH 7 36 BRANCH 2 42 ATOM 42 N LIG 1 -3.566 -0.957 0.647 0.00 0.00 -0.299 N ATOM 43 H LIG 1 -4.403 -1.273 1.118 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -2.712 -1.859 0.054 0.00 0.00 +0.245 C ATOM 45 O LIG 1 -1.740 -1.526 -0.613 0.00 0.00 -0.270 OA BRANCH 44 46 ATOM 46 C LIG 1 -2.990 -3.297 0.293 0.00 0.00 +0.037 A ATOM 47 C LIG 1 -1.897 -4.169 0.408 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -2.097 -5.538 0.637 0.00 0.00 +0.056 A ATOM 49 C LIG 1 -3.411 -6.019 0.757 0.00 0.00 +0.012 A ATOM 50 C LIG 1 -4.502 -5.154 0.627 0.00 0.00 +0.001 A ATOM 51 C LIG 1 -4.294 -3.795 0.391 0.00 0.00 +0.013 A BRANCH 48 52 ATOM 52 C LIG 1 -0.917 -6.467 0.787 0.00 0.00 +0.417 C ATOM 53 F LIG 1 0.141 -6.133 -0.000 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -1.220 -7.758 0.462 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -0.449 -6.513 2.064 0.00 0.00 -0.166 F ENDBRANCH 48 52 ENDBRANCH 44 46 ENDBRANCH 2 42 BRANCH 5 56 ATOM 56 C LIG 1 -5.413 3.087 -1.512 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -6.692 3.358 -0.730 0.00 0.00 +0.025 C ENDBRANCH 5 56 TORSDOF 12