REMARK Name = BDB010191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.648 -0.486 -0.597 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.308 -0.812 -0.412 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.259 -1.846 -1.141 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.555 -2.064 -0.783 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.820 -1.173 0.141 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.392 -2.560 -2.071 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 1.655 -2.151 -2.237 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.745 -0.324 0.331 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.295 -1.172 -1.555 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 -2.993 -1.007 0.813 0.00 0.00 -0.290 N ATOM 11 C LIG 1 -4.205 -1.611 0.190 0.00 0.00 +0.102 C ATOM 12 C LIG 1 -5.424 -0.880 0.814 0.00 0.00 +0.182 C ATOM 13 O LIG 1 -5.508 -1.092 2.240 0.00 0.00 -0.376 OA ATOM 14 C LIG 1 -4.248 -0.836 2.891 0.00 0.00 +0.182 C ATOM 15 C LIG 1 -4.175 -3.078 0.653 0.00 0.00 +0.027 C ATOM 16 C LIG 1 -3.396 -3.047 1.971 0.00 0.00 +0.027 C ATOM 17 C LIG 1 -3.067 -1.561 2.191 0.00 0.00 +0.102 C ENDBRANCH 5 10 BRANCH 1 18 ATOM 18 N LIG 1 2.303 0.469 0.168 0.00 0.00 -0.324 N ATOM 19 H LIG 1 2.068 0.354 1.148 0.00 0.00 +0.148 HD BRANCH 18 21 ATOM 20 C LIG 1 4.040 1.355 -1.379 0.00 0.00 +0.028 C ATOM 21 C LIG 1 3.736 0.749 -0.009 0.00 0.00 +0.072 C BRANCH 21 22 ATOM 22 C LIG 1 4.642 -0.445 0.288 0.00 0.00 +0.009 C ATOM 23 C LIG 1 4.565 -1.037 1.724 0.00 0.00 +0.005 C ATOM 24 C LIG 1 6.085 -1.277 1.631 0.00 0.00 +0.001 C ATOM 25 C LIG 1 6.130 -0.123 0.609 0.00 0.00 +0.005 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 1 18 BRANCH 7 26 ATOM 26 C LIG 1 2.449 -2.885 -3.286 0.00 0.00 +0.375 C ATOM 27 O LIG 1 2.061 -3.795 -4.001 0.00 0.00 -0.242 OA BRANCH 26 28 ATOM 28 O LIG 1 3.726 -2.447 -3.400 0.00 0.00 -0.475 OA ATOM 29 H LIG 1 4.098 -3.007 -4.111 0.00 0.00 +0.296 HD ENDBRANCH 26 28 ENDBRANCH 7 26 BRANCH 8 30 ATOM 30 C LIG 1 -0.789 0.922 1.078 0.00 0.00 +0.160 C BRANCH 30 31 ATOM 31 C LIG 1 -1.206 2.087 0.211 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -0.254 2.854 -0.473 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.648 3.920 -1.285 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -2.004 4.247 -1.427 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -2.958 3.472 -0.753 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -2.562 2.406 0.058 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -2.430 5.383 -2.324 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -3.587 5.978 -1.917 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.647 4.982 -3.606 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.507 6.383 -2.395 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 8 30 TORSDOF 9