REMARK Name = BDB043856 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.810 -1.662 -0.041 0.00 0.00 +0.170 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -3.268 -1.417 0.007 0.00 0.00 -0.229 N ATOM 3 C LIG 1 -3.919 -0.994 -1.144 0.00 0.00 +0.243 C ATOM 4 O LIG 1 -4.152 -1.775 -2.070 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -4.328 0.500 -1.244 0.00 0.00 +0.164 C ATOM 6 N LIG 1 -4.114 1.228 0.003 0.00 0.00 -0.304 N ATOM 7 H LIG 1 -3.154 1.527 0.189 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 -4.920 1.310 1.093 0.00 0.00 +0.214 C ATOM 9 O LIG 1 -4.515 1.895 2.095 0.00 0.00 -0.276 OA ATOM 10 C LIG 1 -6.296 0.685 1.052 0.00 0.00 +0.096 C ATOM 11 C LIG 1 -6.368 -0.800 0.699 0.00 0.00 +0.018 C ATOM 12 C LIG 1 -5.367 -1.711 1.397 0.00 0.00 +0.097 C ATOM 13 C LIG 1 -3.858 -1.512 1.265 0.00 0.00 +0.223 C ATOM 14 O LIG 1 -3.167 -1.549 2.289 0.00 0.00 -0.275 OA BRANCH 5 15 ATOM 15 C LIG 1 -3.572 1.139 -2.427 0.00 0.00 +0.067 C BRANCH 15 16 ATOM 16 C LIG 1 -4.195 2.444 -2.872 0.00 0.00 -0.045 A ATOM 17 C LIG 1 -5.108 2.467 -3.935 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -5.701 3.667 -4.332 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.393 4.852 -3.666 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.488 4.840 -2.607 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -3.889 3.642 -2.212 0.00 0.00 +0.004 A ENDBRANCH 15 16 ENDBRANCH 5 15 ENDBRANCH 1 2 BRANCH 1 24 ATOM 22 N LIG 1 0.102 -0.541 1.043 0.00 0.00 -0.302 N ATOM 23 H LIG 1 0.507 -1.466 1.107 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 -1.071 -0.361 0.345 0.00 0.00 +0.235 C ATOM 25 O LIG 1 -1.477 0.758 0.033 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 0.980 0.587 1.348 0.00 0.00 +0.163 C BRANCH 26 29 ATOM 27 N LIG 1 2.507 2.195 0.284 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.257 2.800 1.056 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 1.806 1.018 0.111 0.00 0.00 +0.234 C ATOM 30 O LIG 1 1.848 0.362 -0.929 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 3.360 2.747 -0.749 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 4.686 3.262 -0.167 0.00 0.00 +0.003 C ATOM 33 C LIG 1 5.510 3.936 -1.265 0.00 0.00 +0.009 C BRANCH 32 35 ATOM 34 C LIG 1 5.888 0.969 -0.263 0.00 0.00 +0.004 C ATOM 35 C LIG 1 5.499 2.179 0.574 0.00 0.00 +0.001 C ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 26 29 BRANCH 26 36 ATOM 36 C LIG 1 1.876 0.300 2.564 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 2.817 -0.876 2.487 0.00 0.00 -0.020 A ATOM 38 C LIG 1 3.511 -1.436 3.615 0.00 0.00 +0.003 A ATOM 39 C LIG 1 4.309 -2.482 3.151 0.00 0.00 +0.047 A ATOM 40 C LIG 1 5.129 -3.244 3.993 0.00 0.00 +0.026 A ATOM 41 C LIG 1 5.135 -2.923 5.354 0.00 0.00 +0.002 A ATOM 42 C LIG 1 4.351 -1.885 5.850 0.00 0.00 +0.001 A ATOM 43 N LIG 1 4.114 -2.566 1.794 0.00 0.00 -0.360 N ATOM 44 H LIG 1 4.575 -3.230 1.186 0.00 0.00 +0.165 HD ATOM 45 C LIG 1 3.537 -1.135 4.994 0.00 0.00 +0.010 A ATOM 46 C LIG 1 3.225 -1.606 1.385 0.00 0.00 +0.087 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 22 26 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -1.297 -2.214 -1.389 0.00 0.00 +0.032 C BRANCH 47 48 ATOM 48 C LIG 1 0.118 -2.796 -1.309 0.00 0.00 +0.004 C BRANCH 48 49 ATOM 49 C LIG 1 0.549 -3.425 -2.637 0.00 0.00 +0.015 C BRANCH 49 50 ATOM 50 C LIG 1 2.001 -3.915 -2.626 0.00 0.00 +0.077 C BRANCH 50 51 ATOM 51 N LIG 1 2.227 -5.013 -1.689 0.00 0.00 -0.330 NA ATOM 52 H LIG 1 2.013 -4.712 -0.740 0.00 0.00 +0.118 HD ATOM 53 H LIG 1 1.572 -5.769 -1.899 0.00 0.00 +0.118 HD ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 16