REMARK Name = BDB020446 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.325 -1.498 -1.177 0.00 0.00 +0.152 A ATOM 2 C LIG 1 1.014 -1.037 -1.036 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -0.167 -0.676 -1.815 0.00 0.00 +0.150 C ATOM 4 N LIG 1 -1.108 -0.249 -0.740 0.00 0.00 -0.270 N ATOM 5 C LIG 1 -0.526 -0.325 0.662 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -1.285 -1.318 1.546 0.00 0.00 +0.038 C ATOM 7 C LIG 1 -0.392 1.059 1.308 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -2.390 0.040 -1.145 0.00 0.00 +0.304 C ATOM 9 N LIG 1 -3.260 0.398 -0.158 0.00 0.00 -0.291 N ATOM 10 H LIG 1 -2.875 1.064 0.493 0.00 0.00 +0.151 HD ATOM 11 O LIG 1 -2.731 -0.037 -2.324 0.00 0.00 -0.253 OA ATOM 12 C LIG 1 0.814 -0.853 0.298 0.00 0.00 +0.068 A ATOM 13 N LIG 1 1.959 -1.206 0.917 0.00 0.00 -0.267 N ATOM 14 C LIG 1 2.297 -1.182 2.316 0.00 0.00 +0.172 C ATOM 15 N LIG 1 2.890 -1.636 0.031 0.00 0.00 -0.156 NA ENDROOT BRANCH 1 17 ATOM 16 C LIG 1 4.202 -2.222 -2.626 0.00 0.00 +0.249 C ATOM 17 N LIG 1 2.921 -1.798 -2.380 0.00 0.00 -0.265 N ATOM 18 H LIG 1 2.318 -1.832 -3.188 0.00 0.00 +0.157 HD ATOM 19 O LIG 1 4.481 -2.721 -3.718 0.00 0.00 -0.270 OA BRANCH 16 22 ATOM 20 C LIG 1 6.656 -0.651 -0.213 0.00 0.00 +0.034 A ATOM 21 C LIG 1 5.584 -0.798 -1.094 0.00 0.00 +0.036 A ATOM 22 C LIG 1 5.290 -2.058 -1.638 0.00 0.00 +0.039 A ATOM 23 C LIG 1 6.092 -3.164 -1.343 0.00 0.00 +0.013 A ATOM 24 C LIG 1 7.165 -3.022 -0.468 0.00 0.00 +0.003 A ATOM 25 C LIG 1 7.441 -1.773 0.096 0.00 0.00 +0.023 A BRANCH 20 27 ATOM 26 C LIG 1 6.391 1.792 0.263 0.00 0.00 +0.241 C ATOM 27 N LIG 1 7.020 0.571 0.395 0.00 0.00 -0.282 N ATOM 28 H LIG 1 7.831 0.529 0.996 0.00 0.00 +0.155 HD ATOM 29 O LIG 1 5.394 2.051 -0.397 0.00 0.00 -0.271 OA BRANCH 26 31 ATOM 30 C LIG 1 6.611 4.109 1.069 0.00 0.00 +0.013 C ATOM 31 C LIG 1 7.079 2.854 1.057 0.00 0.00 +0.060 C ENDBRANCH 26 31 ENDBRANCH 20 27 ENDBRANCH 16 22 ENDBRANCH 1 17 BRANCH 9 32 ATOM 32 C LIG 1 -4.648 0.730 -0.475 0.00 0.00 +0.119 C BRANCH 32 33 ATOM 33 C LIG 1 -5.498 -0.516 -0.677 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -5.486 -1.569 0.252 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.289 -2.695 0.063 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.114 -2.784 -1.056 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.133 -1.749 -1.989 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.331 -0.622 -1.801 0.00 0.00 +0.005 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -5.245 1.618 0.659 0.00 0.00 +0.111 C BRANCH 39 40 ATOM 40 N LIG 1 -4.340 2.719 1.093 0.00 0.00 -0.306 NA ATOM 41 C LIG 1 -4.882 3.353 2.300 0.00 0.00 +0.104 C ATOM 42 C LIG 1 -4.185 3.728 0.040 0.00 0.00 +0.104 C ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 9 32 TORSDOF 8