REMARK Name = BDB013258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.232 1.508 0.803 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -3.214 1.621 1.810 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -4.511 1.079 1.581 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -5.444 1.172 2.650 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -5.137 1.795 3.862 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.881 2.346 4.054 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -4.797 0.478 0.309 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.789 0.387 -0.658 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.931 2.255 3.040 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -2.520 0.900 -0.416 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -6.112 0.023 0.031 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.813 0.225 0.723 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -6.597 -0.582 -1.089 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -7.935 -0.865 -1.130 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -8.105 -1.516 -1.889 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -5.932 -0.968 -2.047 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -9.060 -0.533 -0.342 0.00 0.00 +0.078 A ATOM 18 C LIG 1 -9.185 0.565 0.523 0.00 0.00 +0.153 A ATOM 19 C LIG 1 -10.336 0.713 1.319 0.00 0.00 +0.080 A ATOM 20 C LIG 1 -11.403 -0.192 1.165 0.00 0.00 +0.021 A ATOM 21 C LIG 1 -11.351 -1.249 0.245 0.00 0.00 -0.039 A ATOM 22 C LIG 1 -10.161 -1.396 -0.492 0.00 0.00 +0.031 A BRANCH 19 23 ATOM 23 C LIG 1 -10.518 1.785 2.345 0.00 0.00 +0.245 C ATOM 24 O LIG 1 -11.616 2.020 2.837 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 -9.424 2.491 2.755 0.00 0.00 -0.325 N ATOM 26 H LIG 1 -8.533 2.418 2.282 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -9.573 3.260 3.395 0.00 0.00 +0.145 HD ENDBRANCH 19 23 BRANCH 21 28 ATOM 28 C LIG 1 -12.514 -2.238 0.040 0.00 0.00 -0.013 C ATOM 29 C LIG 1 -12.051 -3.667 0.395 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -13.756 -1.930 0.907 0.00 0.00 +0.015 C ATOM 31 C LIG 1 -12.971 -2.200 -1.435 0.00 0.00 +0.015 C ENDBRANCH 21 28 BRANCH 18 32 ATOM 32 O LIG 1 -8.192 1.510 0.599 0.00 0.00 -0.492 OA ATOM 33 C LIG 1 -8.332 2.464 -0.466 0.00 0.00 +0.277 C ENDBRANCH 18 32 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 34 ATOM 34 O LIG 1 -0.991 2.087 1.002 0.00 0.00 -0.455 OA BRANCH 34 39 ATOM 35 C LIG 1 2.021 0.466 -0.265 0.00 0.00 +0.126 A ATOM 36 N LIG 1 2.320 -0.387 0.739 0.00 0.00 -0.240 NA ATOM 37 C LIG 1 1.496 -0.432 1.810 0.00 0.00 +0.116 A ATOM 38 C LIG 1 0.366 0.349 1.945 0.00 0.00 +0.066 A ATOM 39 C LIG 1 0.079 1.228 0.913 0.00 0.00 +0.133 A ATOM 40 C LIG 1 0.917 1.310 -0.193 0.00 0.00 +0.090 A BRANCH 35 41 ATOM 41 N LIG 1 2.814 0.517 -1.438 0.00 0.00 -0.299 N ATOM 42 H LIG 1 2.212 0.361 -2.242 0.00 0.00 +0.154 HD BRANCH 41 46 ATOM 43 C LIG 1 6.674 -1.135 -2.051 0.00 0.00 +0.078 A ATOM 44 C LIG 1 6.353 -0.560 -0.805 0.00 0.00 +0.134 A ATOM 45 C LIG 1 5.062 -0.041 -0.608 0.00 0.00 +0.069 A ATOM 46 C LIG 1 4.088 -0.068 -1.619 0.00 0.00 +0.036 A ATOM 47 C LIG 1 4.432 -0.606 -2.860 0.00 0.00 +0.024 A ATOM 48 C LIG 1 5.701 -1.149 -3.068 0.00 0.00 +0.018 A BRANCH 43 51 ATOM 49 N LIG 1 9.023 -1.611 -1.493 0.00 0.00 -0.309 N ATOM 50 H LIG 1 8.858 -1.029 -0.678 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 8.003 -1.739 -2.405 0.00 0.00 +0.248 C ATOM 52 O LIG 1 8.164 -2.302 -3.486 0.00 0.00 -0.270 OA BRANCH 49 53 ATOM 53 C LIG 1 10.383 -2.021 -1.781 0.00 0.00 +0.132 C BRANCH 53 54 ATOM 54 C LIG 1 11.106 -1.046 -2.712 0.00 0.00 +0.178 C BRANCH 54 55 ATOM 55 O LIG 1 11.251 0.220 -2.055 0.00 0.00 -0.376 OA BRANCH 55 56 ATOM 56 C LIG 1 11.970 1.174 -2.847 0.00 0.00 +0.188 C BRANCH 56 57 ATOM 57 C LIG 1 13.477 1.089 -2.581 0.00 0.00 +0.188 C BRANCH 57 58 ATOM 58 O LIG 1 13.906 1.844 -1.442 0.00 0.00 -0.375 OA BRANCH 58 59 ATOM 59 C LIG 1 13.373 1.438 -0.182 0.00 0.00 +0.188 C BRANCH 59 60 ATOM 60 C LIG 1 13.831 0.050 0.262 0.00 0.00 +0.187 C BRANCH 60 62 ATOM 61 C LIG 1 13.807 -1.468 2.062 0.00 0.00 +0.194 C ATOM 62 O LIG 1 13.388 -0.191 1.599 0.00 0.00 -0.381 OA ENDBRANCH 60 62 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 49 53 ENDBRANCH 43 51 BRANCH 44 63 ATOM 63 O LIG 1 7.325 -0.538 0.166 0.00 0.00 -0.494 OA ATOM 64 C LIG 1 7.053 0.186 1.364 0.00 0.00 +0.277 C ENDBRANCH 44 63 ENDBRANCH 41 46 ENDBRANCH 35 41 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 20