REMARK Name = BDB010129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.980 -1.524 0.552 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.594 -1.624 0.526 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.059 -2.505 1.370 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.411 -2.435 1.228 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.619 -1.550 0.281 0.00 0.00 +0.199 A ATOM 6 N LIG 1 -0.561 -3.327 2.232 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.901 -3.201 2.162 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.424 -1.057 -0.208 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.621 -2.364 1.386 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.679 -0.602 -0.226 0.00 0.00 -0.324 N ATOM 11 H LIG 1 -2.223 0.304 -0.173 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 -4.833 -1.565 -0.877 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -4.132 -0.514 -0.013 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 -4.619 0.879 -0.430 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -4.227 2.055 0.511 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -5.602 2.674 0.192 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -6.095 1.244 -0.102 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 5 18 ATOM 18 N LIG 1 2.812 -1.126 -0.199 0.00 0.00 -0.306 N ATOM 19 H LIG 1 2.862 -0.158 -0.509 0.00 0.00 +0.150 HD BRANCH 18 20 ATOM 20 CA LIG 1 4.016 -1.450 0.584 0.00 0.00 +0.129 C BRANCH 20 21 ATOM 21 C LIG 1 5.241 -1.563 -0.321 0.00 0.00 -0.025 A ATOM 22 C LIG 1 5.413 -0.784 -1.478 0.00 0.00 +0.005 A ATOM 23 C LIG 1 6.571 -0.899 -2.253 0.00 0.00 +0.000 A ATOM 24 C LIG 1 7.575 -1.790 -1.883 0.00 0.00 +0.000 A ATOM 25 C LIG 1 7.423 -2.570 -0.739 0.00 0.00 +0.000 A ATOM 26 C LIG 1 6.267 -2.456 0.036 0.00 0.00 +0.005 A ENDBRANCH 20 21 BRANCH 20 27 ATOM 27 C LIG 1 4.232 -0.356 1.660 0.00 0.00 +0.182 C BRANCH 27 28 ATOM 28 O LIG 1 4.247 0.959 1.079 0.00 0.00 -0.393 OA ATOM 29 H LIG 1 5.116 1.054 0.645 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 20 27 ENDBRANCH 18 20 ENDBRANCH 5 18 BRANCH 7 30 ATOM 30 C LIG 1 -2.659 -4.112 3.091 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -3.871 -4.164 3.215 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -1.804 -4.898 3.805 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 -0.872 -4.697 3.553 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 0.272 -0.230 -1.396 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 0.024 1.232 -1.096 0.00 0.00 -0.028 A ATOM 36 C LIG 1 0.651 1.909 -0.040 0.00 0.00 +0.006 A ATOM 37 C LIG 1 0.410 3.268 0.179 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.445 3.990 -0.665 0.00 0.00 +0.055 A ATOM 39 C LIG 1 -1.062 3.319 -1.730 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -0.823 1.960 -1.947 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -0.727 5.451 -0.414 0.00 0.00 +0.417 C ATOM 42 F LIG 1 -0.925 6.158 -1.562 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -1.847 5.637 0.338 0.00 0.00 -0.166 F ATOM 44 F LIG 1 0.279 6.088 0.246 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 13