REMARK Name = BDB044509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.280 -1.753 -0.303 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.820 -1.439 0.496 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.071 -1.977 -0.142 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.821 -2.280 -1.072 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.590 -1.815 1.296 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.958 -1.306 1.166 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.616 -1.930 0.714 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.147 0.047 0.953 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -2.239 0.869 1.077 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.550 0.434 0.460 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -4.792 1.807 0.877 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -4.037 2.477 0.813 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -5.902 2.205 1.545 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.839 1.486 1.852 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.786 3.524 1.812 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.867 4.251 2.446 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -6.357 5.698 2.539 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.132 3.736 3.865 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.132 4.234 1.580 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.570 0.285 -1.069 0.00 0.00 +0.069 C BRANCH 20 21 ATOM 21 C LIG 1 -5.932 0.442 -1.669 0.00 0.00 -0.020 A ATOM 22 C LIG 1 -6.934 -0.574 -1.812 0.00 0.00 +0.003 A ATOM 23 C LIG 1 -8.039 0.014 -2.429 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -9.209 -0.695 -2.721 0.00 0.00 +0.026 A ATOM 25 C LIG 1 -9.254 -2.049 -2.372 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -8.164 -2.667 -1.761 0.00 0.00 +0.001 A ATOM 27 N LIG 1 -7.722 1.331 -2.659 0.00 0.00 -0.360 N ATOM 28 H LIG 1 -8.339 1.998 -3.099 0.00 0.00 +0.165 HD ATOM 29 C LIG 1 -7.000 -1.941 -1.480 0.00 0.00 +0.010 A ATOM 30 C LIG 1 -6.457 1.598 -2.215 0.00 0.00 +0.087 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 31 ATOM 31 C LIG 1 -1.522 -3.172 1.998 0.00 0.00 +0.088 C BRANCH 31 32 ATOM 32 C LIG 1 -1.735 -3.054 3.465 0.00 0.00 +0.061 A ATOM 33 N LIG 1 -0.672 -2.793 4.298 0.00 0.00 -0.241 NA ATOM 34 C LIG 1 -1.183 -2.722 5.505 0.00 0.00 +0.196 A ATOM 35 N LIG 1 -2.535 -2.935 5.490 0.00 0.00 -0.351 N ATOM 36 H LIG 1 -3.142 -2.922 6.299 0.00 0.00 +0.166 HD ATOM 37 C LIG 1 -2.904 -3.152 4.192 0.00 0.00 +0.107 A ENDBRANCH 31 32 ENDBRANCH 5 31 ENDBRANCH 3 5 BRANCH 1 38 ATOM 38 C LIG 1 0.965 -1.792 -1.609 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 C LIG 1 0.382 -0.702 -2.567 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 0.446 0.585 -1.927 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 0.042 0.486 -1.044 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 1.072 -0.577 -3.926 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 2.995 0.762 -3.313 0.00 0.00 -0.304 N ATOM 44 H LIG 1 2.296 1.306 -2.800 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 2.572 -0.454 -3.791 0.00 0.00 +0.216 C ATOM 46 O LIG 1 3.328 -1.379 -4.080 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 4.385 1.003 -2.955 0.00 0.00 +0.156 C ATOM 48 C LIG 1 4.997 2.054 -3.871 0.00 0.00 +0.038 C BRANCH 47 51 ATOM 49 N LIG 1 5.643 1.236 -0.862 0.00 0.00 -0.308 N ATOM 50 H LIG 1 6.423 0.876 -1.412 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 4.445 1.486 -1.493 0.00 0.00 +0.233 C ATOM 52 O LIG 1 3.518 2.084 -0.951 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 5.942 1.746 0.470 0.00 0.00 +0.102 C BRANCH 53 54 ATOM 54 C LIG 1 6.533 3.189 0.420 0.00 0.00 +0.145 C BRANCH 54 55 ATOM 55 O LIG 1 7.149 3.548 1.663 0.00 0.00 -0.389 OA ATOM 56 H LIG 1 6.451 3.557 2.343 0.00 0.00 +0.210 HD ENDBRANCH 54 55 BRANCH 54 57 ATOM 57 C LIG 1 7.504 3.519 -0.718 0.00 0.00 +0.153 C BRANCH 57 58 ATOM 58 C LIG 1 8.505 2.439 -1.016 0.00 0.00 +0.309 C ATOM 59 O LIG 1 8.270 1.473 -1.740 0.00 0.00 -0.251 OA BRANCH 58 61 ATOM 60 C LIG 1 10.688 1.688 -0.643 0.00 0.00 +0.280 C ATOM 61 O LIG 1 9.693 2.682 -0.399 0.00 0.00 -0.468 OA ENDBRANCH 58 61 ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 53 54 BRANCH 53 62 ATOM 62 C LIG 1 6.795 0.741 1.276 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 6.213 -0.688 1.357 0.00 0.00 -0.015 C ATOM 64 C LIG 1 7.161 -1.584 2.162 0.00 0.00 +0.007 C ATOM 65 C LIG 1 4.814 -0.721 1.977 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 53 62 ENDBRANCH 49 53 ENDBRANCH 47 51 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 38 39 BRANCH 38 66 ATOM 66 C LIG 1 0.961 -3.213 -2.224 0.00 0.00 +0.028 C BRANCH 66 67 ATOM 67 C LIG 1 1.958 -4.201 -1.575 0.00 0.00 -0.015 C ATOM 68 C LIG 1 2.051 -5.464 -2.440 0.00 0.00 +0.007 C ATOM 69 C LIG 1 1.593 -4.595 -0.144 0.00 0.00 +0.007 C ENDBRANCH 66 67 ENDBRANCH 38 66 ENDBRANCH 1 38 TORSDOF 27