REMARK Name = BDB055561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.873 -0.469 -0.976 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.366 0.087 -0.282 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.436 -1.675 -1.340 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.869 -2.492 -2.056 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.788 -1.942 -0.635 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 N LIG 1 -3.474 -0.687 -0.332 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.611 -0.044 -1.102 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.225 -0.528 0.812 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.278 -1.378 1.698 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.917 0.842 0.932 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.050 0.681 1.831 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.869 0.335 2.765 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.261 0.288 1.349 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.580 0.296 0.171 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.021 -0.129 2.385 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.373 -0.607 2.170 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.275 0.508 1.627 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.399 -1.848 1.269 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.870 -1.005 3.568 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -3.890 1.858 1.450 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.405 3.278 1.447 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.856 3.871 2.634 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.345 5.178 2.631 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.389 5.904 1.443 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -4.945 5.323 0.256 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.456 4.016 0.257 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 -3.674 -2.976 -1.348 0.00 0.00 +0.035 C BRANCH 27 28 ATOM 28 C LIG 1 -4.518 -2.557 -2.574 0.00 0.00 -0.009 C ATOM 29 C LIG 1 -5.820 -1.828 -2.210 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -6.763 -1.731 -3.415 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -6.041 -1.743 -4.765 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -4.670 -1.088 -4.676 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -3.753 -1.774 -3.654 0.00 0.00 +0.003 C ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.480 -0.042 -1.325 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 1.079 0.739 -0.116 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.172 1.785 0.275 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.277 2.515 -0.360 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.307 -0.145 1.111 0.00 0.00 +0.129 C BRANCH 38 41 ATOM 39 N LIG 1 3.718 -0.338 1.141 0.00 0.00 -0.304 N ATOM 40 H LIG 1 3.719 0.569 1.603 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 2.535 -1.002 0.938 0.00 0.00 +0.216 C ATOM 42 O LIG 1 2.476 -2.181 0.610 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 4.999 -1.036 1.114 0.00 0.00 +0.156 C ATOM 44 C LIG 1 5.516 -1.173 -0.313 0.00 0.00 +0.038 C BRANCH 43 47 ATOM 45 N LIG 1 7.194 -0.867 2.203 0.00 0.00 -0.308 N ATOM 46 H LIG 1 7.242 -1.859 2.000 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 5.989 -0.237 1.982 0.00 0.00 +0.233 C ATOM 48 O LIG 1 5.714 0.877 2.432 0.00 0.00 -0.274 OA BRANCH 45 49 ATOM 49 C LIG 1 8.220 -0.313 3.092 0.00 0.00 +0.102 C BRANCH 49 50 ATOM 50 C LIG 1 8.804 1.050 2.610 0.00 0.00 +0.145 C BRANCH 50 51 ATOM 51 O LIG 1 9.884 1.435 3.473 0.00 0.00 -0.389 OA ATOM 52 H LIG 1 10.064 2.380 3.283 0.00 0.00 +0.210 HD ENDBRANCH 50 51 BRANCH 50 53 ATOM 53 C LIG 1 9.293 1.066 1.161 0.00 0.00 +0.153 C BRANCH 53 54 ATOM 54 C LIG 1 9.410 2.486 0.670 0.00 0.00 +0.309 C ATOM 55 O LIG 1 9.620 3.455 1.390 0.00 0.00 -0.251 OA BRANCH 54 57 ATOM 56 C LIG 1 9.434 3.831 -1.248 0.00 0.00 +0.280 C ATOM 57 O LIG 1 9.296 2.525 -0.686 0.00 0.00 -0.468 OA ENDBRANCH 54 57 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 49 50 BRANCH 49 58 ATOM 58 C LIG 1 9.262 -1.398 3.461 0.00 0.00 +0.028 C BRANCH 58 59 ATOM 59 C LIG 1 10.020 -2.033 2.274 0.00 0.00 -0.015 C ATOM 60 C LIG 1 11.524 -1.782 2.393 0.00 0.00 +0.007 C ATOM 61 C LIG 1 9.762 -3.543 2.209 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 49 58 ENDBRANCH 45 49 ENDBRANCH 43 47 ENDBRANCH 39 43 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 62 ATOM 62 C LIG 1 0.443 0.866 -2.576 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C LIG 1 0.128 0.151 -3.906 0.00 0.00 -0.015 C ATOM 64 C LIG 1 -0.053 1.189 -5.018 0.00 0.00 +0.007 C ATOM 65 C LIG 1 1.222 -0.840 -4.309 0.00 0.00 +0.007 C ENDBRANCH 62 63 ENDBRANCH 34 62 ENDBRANCH 1 34 TORSDOF 27