REMARK Name = BDB010871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.026 -1.194 -0.163 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.272 -2.401 0.148 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -0.789 -2.041 0.254 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -0.262 -1.288 -0.982 0.00 0.00 +0.073 C ATOM 5 O LIG 1 0.677 -2.145 -1.677 0.00 0.00 -0.373 OA ATOM 6 C LIG 1 1.843 -1.392 -2.050 0.00 0.00 +0.165 C ATOM 7 C LIG 1 1.577 0.060 -1.700 0.00 0.00 +0.031 C ATOM 8 C LIG 1 0.559 -0.055 -0.580 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -1.381 -0.966 -1.985 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -2.626 -0.395 -1.316 0.00 0.00 +0.111 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -7.014 -0.996 0.923 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -6.424 -0.117 0.044 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -5.126 -0.163 -0.313 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -4.362 -1.145 0.192 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -4.856 -2.058 1.041 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -6.156 -1.967 1.389 0.00 0.00 +0.121 A BRANCH 11 20 ATOM 17 C LIG 1 -11.634 -2.965 0.581 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -10.747 -1.806 1.049 0.00 0.00 +0.059 C ATOM 19 N LIG 1 -9.328 -1.939 0.578 0.00 0.00 -0.282 NA ATOM 20 C LIG 1 -8.464 -0.968 1.331 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -9.110 0.396 1.362 0.00 0.00 +0.042 A ATOM 22 N LIG 1 -8.526 1.565 1.774 0.00 0.00 -0.356 N ATOM 23 H LIG 1 -7.578 1.668 2.108 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -9.422 2.606 1.649 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -10.636 2.065 1.219 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -11.732 2.927 1.028 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -11.572 4.299 1.253 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -10.348 4.813 1.676 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -9.249 3.975 1.886 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -10.439 0.666 1.088 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -11.393 -0.424 0.723 0.00 0.00 +0.056 C BRANCH 19 32 ATOM 32 C LIG 1 -9.212 -1.817 -0.902 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -8.311 -2.881 -1.553 0.00 0.00 +0.355 C ATOM 34 F LIG 1 -8.895 -4.104 -1.459 0.00 0.00 -0.208 F ATOM 35 F LIG 1 -8.208 -2.613 -2.884 0.00 0.00 -0.208 F ENDBRANCH 32 33 ENDBRANCH 19 32 ENDBRANCH 11 20 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 2.799 0.952 -1.418 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 N LIG 1 3.433 0.844 -0.098 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 4.293 2.003 0.235 0.00 0.00 +0.110 C ATOM 39 C LIG 1 5.829 1.813 0.111 0.00 0.00 +0.125 C ATOM 40 N LIG 1 6.291 0.587 0.816 0.00 0.00 -0.317 N ATOM 41 C LIG 1 7.516 0.089 0.349 0.00 0.00 +0.093 A ATOM 42 C LIG 1 8.213 0.670 -0.736 0.00 0.00 +0.237 A ATOM 43 O LIG 1 7.707 1.739 -1.440 0.00 0.00 -0.473 OA ATOM 44 N LIG 1 9.413 0.258 -1.199 0.00 0.00 -0.207 NA ATOM 45 C LIG 1 9.969 -0.800 -0.567 0.00 0.00 +0.129 A ATOM 46 C LIG 1 9.385 -1.451 0.507 0.00 0.00 +0.035 A ATOM 47 C LIG 1 8.158 -0.985 0.975 0.00 0.00 +0.031 A ATOM 48 C LIG 1 5.232 -0.359 1.222 0.00 0.00 +0.121 C ATOM 49 C LIG 1 6.281 1.789 -1.353 0.00 0.00 +0.254 C ATOM 50 C LIG 1 4.127 -0.435 0.144 0.00 0.00 +0.103 C BRANCH 45 51 ATOM 51 C LIG 1 11.239 -1.325 -1.119 0.00 0.00 +0.263 C ATOM 52 N LIG 1 12.318 -0.510 -1.382 0.00 0.00 -0.299 N ATOM 53 H LIG 1 13.082 -1.099 -1.699 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 11.332 -2.530 -1.354 0.00 0.00 -0.269 OA BRANCH 52 55 ATOM 55 C LIG 1 12.769 0.692 -0.678 0.00 0.00 +0.160 C ATOM 56 C LIG 1 13.364 0.337 0.695 0.00 0.00 +0.240 C ATOM 57 O LIG 1 13.759 -0.788 0.995 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 13.516 1.388 1.571 0.00 0.00 -0.255 N ATOM 59 H LIG 1 13.962 1.166 2.452 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 13.198 2.709 1.368 0.00 0.00 +0.219 C ATOM 61 O LIG 1 13.493 3.561 2.203 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 12.549 3.056 0.048 0.00 0.00 +0.098 C ATOM 63 C LIG 1 11.804 1.860 -0.533 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 45 51 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 8