REMARK Name = BDB043600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.600 2.637 0.008 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.240 1.319 -0.137 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -1.262 0.913 -1.064 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.607 0.574 0.960 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -1.314 0.942 2.095 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.318 -0.754 0.663 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -2.864 -1.416 1.962 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -4.230 -0.984 2.490 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -5.267 -1.922 2.809 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -6.511 -1.427 3.289 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -7.562 -2.307 3.595 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -7.416 -3.682 3.442 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -6.214 -4.194 2.982 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -6.702 -0.053 3.467 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -5.680 0.848 3.196 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.158 -3.330 2.675 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.457 0.386 2.721 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.356 -0.634 -0.479 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -4.079 -1.909 -0.874 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -3.438 -3.012 -1.510 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -4.201 -4.177 -1.787 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -3.598 -5.296 -2.388 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -2.251 -5.285 -2.736 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -1.493 -4.148 -2.499 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -5.563 -4.218 -1.465 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -6.194 -3.120 -0.889 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -2.079 -3.027 -1.902 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.460 -1.976 -0.603 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 29 N LIG 1 1.450 1.404 -0.577 0.00 0.00 -0.308 N ATOM 30 H LIG 1 0.856 0.590 -0.524 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 0.939 2.525 0.047 0.00 0.00 +0.234 C ATOM 32 O LIG 1 1.653 3.431 0.466 0.00 0.00 -0.274 OA BRANCH 29 33 ATOM 33 C LIG 1 2.898 1.159 -0.642 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 3.391 0.540 0.701 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 3.001 -0.827 0.842 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 2.971 -1.016 1.798 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 4.870 0.742 1.037 0.00 0.00 +0.129 C BRANCH 37 38 ATOM 38 C LIG 1 5.842 0.406 -0.072 0.00 0.00 +0.218 C ATOM 39 N LIG 1 6.217 -0.905 -0.285 0.00 0.00 -0.297 N ATOM 40 C LIG 1 5.887 -2.063 0.553 0.00 0.00 +0.139 C ATOM 41 C LIG 1 7.080 -3.043 0.671 0.00 0.00 +0.137 C ATOM 42 O LIG 1 7.622 -3.452 -0.603 0.00 0.00 -0.373 OA ATOM 43 C LIG 1 7.162 -2.689 -1.725 0.00 0.00 +0.179 C ATOM 44 C LIG 1 7.090 -1.192 -1.426 0.00 0.00 +0.136 C ATOM 45 O LIG 1 6.271 1.319 -0.785 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 46 C LIG 1 8.252 -2.502 1.512 0.00 0.00 +0.048 C BRANCH 46 47 ATOM 47 C LIG 1 7.871 -2.230 2.964 0.00 0.00 +0.080 C BRANCH 47 48 ATOM 48 N LIG 1 9.023 -1.813 3.752 0.00 0.00 -0.330 NA ATOM 49 H LIG 1 9.751 -2.528 3.703 0.00 0.00 +0.118 HD ATOM 50 H LIG 1 9.438 -0.976 3.340 0.00 0.00 +0.118 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 51 ATOM 51 C LIG 1 3.233 0.458 -1.982 0.00 0.00 +0.028 C BRANCH 51 53 ATOM 52 C LIG 1 3.519 -1.495 -3.528 0.00 0.00 +0.007 C ATOM 53 C LIG 1 3.000 -1.057 -2.152 0.00 0.00 -0.015 C ATOM 54 C LIG 1 1.540 -1.484 -2.014 0.00 0.00 +0.007 C ENDBRANCH 51 53 ENDBRANCH 33 51 ENDBRANCH 29 33 ENDBRANCH 1 31 BRANCH 1 55 ATOM 55 C LIG 1 -1.051 3.524 -1.163 0.00 0.00 +0.032 C BRANCH 55 56 ATOM 56 C LIG 1 -0.590 4.985 -1.120 0.00 0.00 +0.004 C BRANCH 56 57 ATOM 57 C LIG 1 -0.939 5.771 0.149 0.00 0.00 +0.021 C BRANCH 57 58 ATOM 58 C LIG 1 -2.421 5.773 0.536 0.00 0.00 +0.115 C BRANCH 58 59 ATOM 59 N LIG 1 -3.274 6.182 -0.569 0.00 0.00 -0.355 N ATOM 60 H LIG 1 -4.146 5.661 -0.581 0.00 0.00 +0.162 HD BRANCH 59 61 ATOM 61 C LIG 1 -3.426 7.464 -1.029 0.00 0.00 +0.214 C ATOM 62 N LIG 1 -2.825 8.488 -0.543 0.00 0.00 -0.267 NA ATOM 63 H LIG 1 -2.248 8.239 0.260 0.00 0.00 +0.190 HD BRANCH 61 64 ATOM 64 N LIG 1 -4.265 7.466 -2.109 0.00 0.00 -0.197 N ATOM 65 H LIG 1 -3.985 6.753 -2.764 0.00 0.00 +0.197 HD BRANCH 64 66 ATOM 66 N LIG 1 -4.515 8.662 -2.676 0.00 0.00 +0.133 N ATOM 67 O LIG 1 -4.203 8.720 -3.869 0.00 0.00 -0.108 OA ATOM 68 O LIG 1 -5.151 9.494 -2.021 0.00 0.00 -0.108 OA ENDBRANCH 64 66 ENDBRANCH 61 64 ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 25