REMARK Name = BDB062256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.454 0.339 -1.396 0.00 0.00 +0.218 C ATOM 2 N LIG 1 1.562 -0.504 -1.435 0.00 0.00 -0.298 N ATOM 3 C LIG 1 2.745 -0.014 -2.172 0.00 0.00 +0.139 C ATOM 4 C LIG 1 3.719 -1.131 -2.601 0.00 0.00 +0.178 C ATOM 5 N LIG 1 4.009 -2.034 -1.454 0.00 0.00 -0.299 N ATOM 6 C LIG 1 4.990 -1.579 -0.567 0.00 0.00 +0.143 A ATOM 7 C LIG 1 6.028 -0.751 -1.035 0.00 0.00 +0.074 A ATOM 8 N LIG 1 6.032 -0.287 -2.356 0.00 0.00 -0.281 N ATOM 9 H LIG 1 6.826 0.212 -2.735 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 7.065 -0.384 -0.180 0.00 0.00 +0.040 A ATOM 11 C LIG 1 7.044 -0.823 1.144 0.00 0.00 +0.075 A ATOM 12 C LIG 1 5.980 -1.621 1.536 0.00 0.00 +0.125 A ATOM 13 N LIG 1 4.968 -1.998 0.717 0.00 0.00 -0.238 NA ATOM 14 C LIG 1 2.800 -2.615 -0.857 0.00 0.00 +0.126 C ATOM 15 C LIG 1 4.976 -0.496 -3.207 0.00 0.00 +0.239 C ATOM 16 O LIG 1 5.028 -0.099 -4.370 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 1.831 -1.514 -0.391 0.00 0.00 +0.126 C ATOM 18 O LIG 1 0.413 1.392 -2.033 0.00 0.00 -0.276 OA ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 8.118 -0.481 2.128 0.00 0.00 +0.419 C ATOM 20 F LIG 1 7.618 -0.033 3.312 0.00 0.00 -0.166 F ATOM 21 F LIG 1 8.904 -1.548 2.432 0.00 0.00 -0.166 F ATOM 22 F LIG 1 8.961 0.493 1.688 0.00 0.00 -0.166 F ENDBRANCH 11 19 BRANCH 1 23 ATOM 23 C LIG 1 -0.710 -0.098 -0.530 0.00 0.00 +0.124 C BRANCH 23 24 ATOM 24 C LIG 1 -1.911 0.822 -0.704 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 O LIG 1 -2.979 0.379 0.139 0.00 0.00 -0.377 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.030 1.038 1.409 0.00 0.00 +0.181 C BRANCH 26 28 ATOM 27 C LIG 1 -3.909 3.053 2.676 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -3.823 2.362 1.322 0.00 0.00 +0.093 C BRANCH 28 29 ATOM 29 N LIG 1 -5.157 2.173 0.692 0.00 0.00 -0.337 N ATOM 30 H LIG 1 -4.977 2.090 -0.319 0.00 0.00 +0.146 HD BRANCH 29 31 ATOM 31 C LIG 1 -6.059 1.175 1.074 0.00 0.00 +0.064 A ATOM 32 C LIG 1 -6.505 0.149 0.327 0.00 0.00 +0.142 A ATOM 33 C LIG 1 -7.426 -0.855 0.897 0.00 0.00 +0.278 A ATOM 34 O LIG 1 -7.827 -1.821 0.258 0.00 0.00 -0.266 OA ATOM 35 N LIG 1 -7.802 -0.665 2.202 0.00 0.00 -0.243 N ATOM 36 H LIG 1 -8.450 -1.337 2.604 0.00 0.00 +0.192 HD ATOM 37 N LIG 1 -7.485 0.409 2.968 0.00 0.00 -0.178 NA ATOM 38 C LIG 1 -6.683 1.267 2.426 0.00 0.00 +0.156 A BRANCH 32 39 ATOM 39 C LIG 1 -6.135 -0.142 -1.074 0.00 0.00 +0.424 C ATOM 40 F LIG 1 -5.333 0.830 -1.607 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -7.213 -0.197 -1.900 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -5.452 -1.306 -1.218 0.00 0.00 -0.166 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9