REMARK Name = BDB035684 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.182 -0.407 0.675 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.976 -0.952 1.239 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.162 -1.516 2.302 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.063 -0.738 0.275 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.394 -1.096 0.380 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.247 -0.788 -0.690 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.730 -0.113 -1.821 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.371 0.250 -1.910 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.549 -0.082 -0.837 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.087 0.163 -0.640 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.883 0.243 1.087 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.561 0.201 0.575 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.480 -0.389 1.255 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.738 -0.952 2.505 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.024 -0.933 3.048 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.077 -0.347 2.347 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -5.064 0.926 0.238 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -4.910 2.467 -0.020 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -6.435 2.622 0.163 0.00 0.00 +0.127 C ATOM 20 C LIG 1 -6.406 1.296 0.951 0.00 0.00 +0.051 C BRANCH 17 23 ATOM 21 C LIG 1 -6.602 -1.885 -0.308 0.00 0.00 +0.151 C ATOM 22 N LIG 1 -5.918 -1.085 -1.285 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -5.267 0.104 -1.109 0.00 0.00 +0.144 A ATOM 24 N LIG 1 -4.735 0.469 -2.259 0.00 0.00 -0.134 NA ATOM 25 N LIG 1 -5.065 -0.474 -3.202 0.00 0.00 -0.138 NA ATOM 26 C LIG 1 -5.775 -1.400 -2.602 0.00 0.00 +0.224 A ENDBRANCH 17 23 BRANCH 19 27 ATOM 27 O LIG 1 -7.197 2.652 -1.060 0.00 0.00 -0.319 OA BRANCH 27 28 ATOM 28 C LIG 1 -8.603 2.725 -0.931 0.00 0.00 +0.483 C ATOM 29 F LIG 1 -9.049 1.546 -0.439 0.00 0.00 -0.178 F ATOM 30 F LIG 1 -8.914 3.686 -0.031 0.00 0.00 -0.178 F ENDBRANCH 27 28 ENDBRANCH 19 27 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 1.822 0.960 -3.119 0.00 0.00 +0.418 C ATOM 32 F LIG 1 0.937 0.190 -3.808 0.00 0.00 -0.166 F ATOM 33 F LIG 1 1.153 2.099 -2.791 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.777 1.331 -4.014 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 5.716 -1.143 -0.610 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 6.429 -0.149 0.188 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 6.332 0.765 -0.252 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 7.820 -0.536 0.462 0.00 0.00 +0.017 C ATOM 39 C LIG 1 7.851 -1.656 1.540 0.00 0.00 +0.022 C ATOM 40 C LIG 1 8.906 -0.818 2.292 0.00 0.00 +0.004 C ATOM 41 C LIG 1 8.341 0.425 1.573 0.00 0.00 +0.022 C ATOM 42 C LIG 1 8.707 -0.662 -0.762 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9