REMARK Name = BDB044547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.919 -0.307 0.252 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -2.292 0.567 0.625 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.686 -1.353 1.117 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.251 -2.442 0.746 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.079 -1.054 2.578 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.545 -1.137 2.654 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.936 -2.053 2.489 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.308 -0.033 2.325 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.784 1.079 2.221 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -5.846 -0.240 2.257 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.516 0.929 1.698 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.102 1.509 2.280 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.240 1.440 0.467 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -5.438 0.983 -0.327 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.998 2.546 0.282 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.891 3.302 -0.951 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -7.888 4.459 -0.784 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -7.317 2.460 -2.160 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -5.487 3.891 -1.129 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.383 -1.590 1.733 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.212 -1.935 0.274 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.222 -1.615 -0.646 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.085 -1.933 -1.999 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.940 -2.584 -2.449 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.935 -2.920 -1.546 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.070 -2.599 -0.193 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -1.430 -2.046 3.553 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 0.067 -1.864 3.685 0.00 0.00 -0.045 A ATOM 29 C LIG 1 0.948 -2.791 3.111 0.00 0.00 +0.004 A ATOM 30 C LIG 1 2.329 -2.635 3.245 0.00 0.00 +0.000 A ATOM 31 C LIG 1 2.842 -1.548 3.948 0.00 0.00 +0.000 A ATOM 32 C LIG 1 1.976 -0.611 4.508 0.00 0.00 +0.000 A ATOM 33 C LIG 1 0.595 -0.768 4.380 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.475 -0.297 -1.144 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 -2.582 0.358 -1.994 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -2.325 0.437 -3.510 0.00 0.00 -0.015 C ATOM 37 C LIG 1 -2.100 -0.940 -4.136 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -3.510 1.127 -4.194 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 39 ATOM 39 C LIG 1 -0.093 0.406 -1.278 0.00 0.00 +0.143 C BRANCH 39 40 ATOM 40 O LIG 1 -0.243 1.808 -1.009 0.00 0.00 -0.389 OA ATOM 41 H LIG 1 0.593 2.228 -1.294 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 0.951 -0.176 -0.320 0.00 0.00 +0.129 C BRANCH 42 45 ATOM 43 N LIG 1 3.253 -0.021 0.364 0.00 0.00 -0.311 N ATOM 44 H LIG 1 2.955 -0.674 1.082 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 2.338 0.359 -0.593 0.00 0.00 +0.216 C ATOM 46 O LIG 1 2.611 1.066 -1.557 0.00 0.00 -0.276 OA BRANCH 43 47 ATOM 47 C LIG 1 4.670 0.352 0.296 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 5.423 -0.661 -0.612 0.00 0.00 +0.103 C BRANCH 48 49 ATOM 49 N LIG 1 6.866 -0.435 -0.698 0.00 0.00 -0.310 NA ATOM 50 H LIG 1 7.304 -0.634 0.201 0.00 0.00 +0.122 HD BRANCH 49 51 ATOM 51 C LIG 1 7.485 -1.296 -1.707 0.00 0.00 +0.116 C BRANCH 51 52 ATOM 52 C LIG 1 8.988 -1.144 -1.681 0.00 0.00 -0.034 A ATOM 53 C LIG 1 9.584 0.069 -2.058 0.00 0.00 +0.005 A ATOM 54 C LIG 1 10.971 0.221 -2.021 0.00 0.00 +0.000 A ATOM 55 C LIG 1 11.778 -0.836 -1.604 0.00 0.00 +0.000 A ATOM 56 C LIG 1 11.198 -2.046 -1.226 0.00 0.00 +0.000 A ATOM 57 C LIG 1 9.810 -2.200 -1.262 0.00 0.00 +0.005 A ENDBRANCH 51 52 ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 BRANCH 47 58 ATOM 58 C LIG 1 5.225 0.431 1.736 0.00 0.00 +0.026 C BRANCH 58 60 ATOM 59 C LIG 1 5.809 2.910 1.839 0.00 0.00 +0.007 C ATOM 60 C LIG 1 6.336 1.478 1.963 0.00 0.00 -0.015 C ATOM 61 C LIG 1 6.952 1.280 3.351 0.00 0.00 +0.007 C ENDBRANCH 58 60 ENDBRANCH 47 58 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 24