REMARK Name = BDB054251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.995 -0.163 1.390 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.107 -0.804 0.691 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.141 -1.816 0.664 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -3.235 -0.098 0.317 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -3.351 1.115 0.480 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.328 -0.943 -0.369 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -5.559 -0.147 -0.350 0.00 0.00 -0.301 N ATOM 8 H LIG 1 -5.441 0.861 -0.237 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -6.786 -0.656 -0.015 0.00 0.00 +0.251 C ATOM 10 O LIG 1 -6.990 -1.865 0.093 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 -7.901 0.377 0.135 0.00 0.00 +0.324 C BRANCH 11 12 ATOM 12 O LIG 1 -7.353 1.658 0.430 0.00 0.00 -0.483 OA BRANCH 12 13 ATOM 13 C LIG 1 -8.245 2.668 0.665 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -9.630 2.598 0.500 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -10.428 3.712 0.775 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -9.846 4.901 1.213 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -8.464 4.979 1.372 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -7.668 3.866 1.097 0.00 0.00 +0.045 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 -3.878 -1.291 -1.799 0.00 0.00 +0.086 C BRANCH 19 20 ATOM 20 C LIG 1 -4.509 -2.505 -2.407 0.00 0.00 +0.038 A ATOM 21 N LIG 1 -5.673 -3.101 -1.983 0.00 0.00 -0.348 N ATOM 22 H LIG 1 -6.262 -2.817 -1.203 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 -5.917 -4.171 -2.797 0.00 0.00 +0.196 A ATOM 24 N LIG 1 -4.982 -4.308 -3.707 0.00 0.00 -0.244 NA ATOM 25 C LIG 1 -4.110 -3.275 -3.484 0.00 0.00 +0.133 A ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 C LIG 1 0.365 -0.845 1.086 0.00 0.00 +0.135 C BRANCH 26 27 ATOM 27 O LIG 1 1.423 -0.178 1.783 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 1.464 0.737 1.449 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 0.694 -0.845 -0.416 0.00 0.00 +0.046 C BRANCH 29 30 ATOM 30 C LIG 1 2.032 -1.571 -0.717 0.00 0.00 +0.080 C BRANCH 30 33 ATOM 31 N LIG 1 3.594 0.276 -0.426 0.00 0.00 -0.303 N ATOM 32 H LIG 1 3.730 -0.146 0.491 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 2.964 -0.535 -1.349 0.00 0.00 +0.217 C ATOM 34 O LIG 1 3.067 -0.381 -2.563 0.00 0.00 -0.275 OA BRANCH 31 35 ATOM 35 C LIG 1 4.683 1.167 -0.846 0.00 0.00 +0.162 C BRANCH 35 36 ATOM 36 C LIG 1 6.028 0.410 -0.643 0.00 0.00 +0.241 C ATOM 37 N LIG 1 7.151 0.863 -1.343 0.00 0.00 -0.258 N ATOM 38 C LIG 1 7.055 1.784 -2.481 0.00 0.00 +0.140 C ATOM 39 O LIG 1 6.036 -0.534 0.158 0.00 0.00 -0.273 OA BRANCH 37 40 ATOM 40 C LIG 1 8.450 0.270 -1.178 0.00 0.00 +0.127 A ATOM 41 N LIG 1 9.349 0.483 -2.175 0.00 0.00 -0.240 NA ATOM 42 C LIG 1 10.584 -0.058 -2.065 0.00 0.00 +0.113 A ATOM 43 C LIG 1 11.002 -0.807 -0.984 0.00 0.00 +0.020 A ATOM 44 C LIG 1 10.100 -1.000 0.051 0.00 0.00 +0.005 A ATOM 45 C LIG 1 8.816 -0.456 -0.045 0.00 0.00 +0.044 A ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 46 ATOM 46 C LIG 1 4.655 2.504 -0.059 0.00 0.00 +0.015 C ATOM 47 C LIG 1 4.744 2.300 1.461 0.00 0.00 +0.010 C BRANCH 46 49 ATOM 48 C LIG 1 3.394 4.737 0.099 0.00 0.00 +0.004 C ATOM 49 C LIG 1 3.401 3.317 -0.451 0.00 0.00 +0.002 C ENDBRANCH 46 49 ENDBRANCH 35 46 ENDBRANCH 31 35 ENDBRANCH 30 33 BRANCH 30 50 ATOM 50 C LIG 1 1.863 -2.821 -1.622 0.00 0.00 -0.005 C ATOM 51 C LIG 1 0.905 -3.850 -1.006 0.00 0.00 +0.008 C ATOM 52 C LIG 1 3.215 -3.512 -1.865 0.00 0.00 +0.008 C ENDBRANCH 30 50 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 BRANCH 1 53 ATOM 53 C LIG 1 -1.288 -0.006 2.903 0.00 0.00 +0.028 C BRANCH 53 54 ATOM 54 C LIG 1 -1.114 -1.249 3.804 0.00 0.00 -0.015 C ATOM 55 C LIG 1 -2.040 -2.406 3.433 0.00 0.00 +0.007 C ATOM 56 C LIG 1 -1.359 -0.851 5.265 0.00 0.00 +0.007 C ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 21