REMARK Name = BDB020907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.106 -1.218 -1.209 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -0.791 -1.102 -0.739 0.00 0.00 -0.299 N ATOM 3 C LIG 1 0.268 -1.297 -1.734 0.00 0.00 +0.122 C ATOM 4 C LIG 1 1.669 -0.852 -1.290 0.00 0.00 +0.112 C ATOM 5 C LIG 1 1.588 0.183 -0.156 0.00 0.00 +0.089 C ATOM 6 C LIG 1 0.755 -0.337 1.030 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -0.385 -1.276 0.647 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -2.331 -1.290 -2.422 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 2.861 0.700 0.370 0.00 0.00 -0.296 N ATOM 10 H LIG 1 2.758 1.257 1.206 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.889 1.156 -0.411 0.00 0.00 +0.302 C ATOM 12 N LIG 1 4.957 1.684 0.294 0.00 0.00 -0.286 N ATOM 13 C LIG 1 5.165 1.521 1.739 0.00 0.00 +0.110 C ATOM 14 C LIG 1 6.646 1.421 2.110 0.00 0.00 +0.026 C ATOM 15 C LIG 1 7.430 2.620 1.612 0.00 0.00 -0.026 C ATOM 16 C LIG 1 8.091 3.532 2.627 0.00 0.00 +0.007 C ATOM 17 C LIG 1 8.933 2.595 1.815 0.00 0.00 +0.007 C ATOM 18 C LIG 1 6.872 3.270 0.359 0.00 0.00 +0.026 C ATOM 19 C LIG 1 6.053 2.280 -0.471 0.00 0.00 +0.110 C ATOM 20 O LIG 1 3.887 1.063 -1.635 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 2.536 -2.044 -0.909 0.00 0.00 +0.220 C ATOM 22 N LIG 1 3.849 -1.908 -1.292 0.00 0.00 -0.310 N ATOM 23 H LIG 1 4.133 -1.044 -1.749 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 2.112 -3.011 -0.286 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 4.857 -2.908 -1.042 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 5.393 -3.372 -2.360 0.00 0.00 +0.007 A ATOM 27 S LIG 1 5.086 -4.971 -2.900 0.00 0.00 -0.100 S ATOM 28 C LIG 1 5.952 -4.716 -4.353 0.00 0.00 +0.045 A ATOM 29 C LIG 1 6.473 -3.444 -4.428 0.00 0.00 +0.008 A ATOM 30 C LIG 1 6.152 -2.667 -3.278 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 31 ATOM 31 C LIG 1 -3.266 -1.184 -0.171 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 -4.521 -1.748 -0.719 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 -5.324 -1.307 -0.278 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 -4.680 -3.210 -0.640 0.00 0.00 +0.054 C ATOM 35 C LIG 1 -5.050 -3.660 0.786 0.00 0.00 +0.019 C ATOM 36 C LIG 1 -5.323 -5.163 0.849 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -4.157 -5.973 0.292 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -3.798 -5.537 -1.124 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -3.509 -4.037 -1.195 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 -3.494 0.272 0.296 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 -3.921 1.243 -0.816 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 -4.079 2.680 -0.308 0.00 0.00 +0.017 C BRANCH 42 43 ATOM 43 C LIG 1 -5.360 2.890 0.499 0.00 0.00 +0.109 C BRANCH 43 44 ATOM 44 N LIG 1 -5.338 4.242 1.105 0.00 0.00 -0.173 NA BRANCH 44 46 ATOM 45 C LIG 1 -6.358 3.853 3.574 0.00 0.00 +0.215 C ATOM 46 S LIG 1 -4.886 4.388 2.722 0.00 0.00 +0.029 S ATOM 47 O LIG 1 -4.701 5.795 3.002 0.00 0.00 -0.158 OA ATOM 48 O LIG 1 -3.842 3.422 2.986 0.00 0.00 -0.158 OA ENDBRANCH 44 46 BRANCH 44 49 ATOM 49 C LIG 1 -6.338 5.220 0.564 0.00 0.00 +0.222 C BRANCH 49 50 ATOM 50 C LIG 1 -5.997 5.763 -0.825 0.00 0.00 +0.404 C ATOM 51 F LIG 1 -6.071 4.790 -1.763 0.00 0.00 -0.169 F ATOM 52 F LIG 1 -4.764 6.306 -0.879 0.00 0.00 -0.169 F ATOM 53 F LIG 1 -6.884 6.724 -1.181 0.00 0.00 -0.169 F ENDBRANCH 49 50 ENDBRANCH 44 49 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 1 31 TORSDOF 15