REMARK Name = BDB027344 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.328 -0.145 -0.482 0.00 0.00 +0.072 A ATOM 2 N LIG 1 2.057 -1.421 -0.153 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 0.764 -1.818 -0.242 0.00 0.00 +0.134 A ATOM 4 C LIG 1 -0.317 -1.025 -0.652 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.023 0.306 -0.979 0.00 0.00 -0.003 A ATOM 6 C LIG 1 1.325 0.727 -0.910 0.00 0.00 +0.035 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 6.429 1.140 -0.051 0.00 0.00 +0.121 A ATOM 8 C LIG 1 6.146 -0.074 -0.672 0.00 0.00 +0.055 A ATOM 9 C LIG 1 4.813 -0.519 -0.842 0.00 0.00 +0.030 A ATOM 10 C LIG 1 3.740 0.267 -0.361 0.00 0.00 +0.009 A ATOM 11 C LIG 1 4.054 1.488 0.270 0.00 0.00 +0.014 A ATOM 12 C LIG 1 5.376 1.917 0.417 0.00 0.00 +0.046 A BRANCH 9 13 ATOM 13 C LIG 1 4.611 -1.854 -1.524 0.00 0.00 +0.372 C ATOM 14 F LIG 1 4.825 -2.905 -0.685 0.00 0.00 -0.204 F ATOM 15 F LIG 1 5.503 -2.034 -2.549 0.00 0.00 -0.204 F ENDBRANCH 9 13 BRANCH 7 17 ATOM 16 C LIG 1 8.783 0.889 -0.265 0.00 0.00 +0.277 C ATOM 17 O LIG 1 7.672 1.669 0.159 0.00 0.00 -0.495 OA ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 4 18 ATOM 18 N LIG 1 -1.568 -1.628 -0.694 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.491 -1.294 0.408 0.00 0.00 +0.129 C ATOM 20 C LIG 1 -3.542 -2.446 0.609 0.00 0.00 +0.064 C ATOM 21 C LIG 1 -4.230 -2.696 -0.759 0.00 0.00 +0.028 C ATOM 22 C LIG 1 -3.229 -2.945 -1.897 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -2.191 -1.828 -2.000 0.00 0.00 +0.105 C BRANCH 20 24 ATOM 24 N LIG 1 -2.837 -3.692 1.000 0.00 0.00 -0.321 NA ATOM 25 H LIG 1 -3.453 -4.490 1.113 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 -2.276 -3.561 1.839 0.00 0.00 +0.119 HD ENDBRANCH 20 24 BRANCH 20 27 ATOM 27 C LIG 1 -4.555 -1.992 1.710 0.00 0.00 +0.202 C BRANCH 27 28 ATOM 28 C LIG 1 -5.678 -2.994 2.008 0.00 0.00 +0.371 C ATOM 29 F LIG 1 -6.521 -3.114 0.954 0.00 0.00 -0.206 F ATOM 30 F LIG 1 -6.430 -2.495 3.030 0.00 0.00 -0.206 F ENDBRANCH 27 28 BRANCH 27 31 ATOM 31 O LIG 1 -5.124 -0.711 1.366 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -5.928 -0.598 1.910 0.00 0.00 +0.210 HD ENDBRANCH 27 31 ENDBRANCH 20 27 ENDBRANCH 4 18 BRANCH 5 33 ATOM 33 C LIG 1 -1.070 1.291 -1.443 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -0.997 2.566 -0.746 0.00 0.00 -0.310 N ATOM 35 C LIG 1 -1.396 2.812 0.539 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -1.158 4.164 0.729 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -1.480 4.689 1.992 0.00 0.00 +0.147 A ATOM 38 N LIG 1 -1.976 3.852 2.932 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 -2.163 2.556 2.601 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -0.624 4.735 -0.410 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 -1.902 1.944 1.429 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -0.563 3.751 -1.282 0.00 0.00 +0.202 A BRANCH 37 43 ATOM 43 N LIG 1 -1.298 6.023 2.331 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -1.223 6.157 3.331 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -0.633 6.504 1.737 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 11