REMARK Name = BDB050848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.139 0.362 -0.340 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.319 -0.132 -0.045 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.248 0.222 -0.835 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.423 0.585 -1.762 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.200 -0.376 1.159 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.673 -0.334 -0.768 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 -5.869 -1.217 0.013 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.664 -0.613 0.273 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -4.372 -0.424 1.231 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -6.214 -1.537 -1.124 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -6.732 -1.483 1.264 0.00 0.00 +0.163 C BRANCH 11 13 ATOM 12 C LIG 1 -8.876 -0.457 0.659 0.00 0.00 +0.214 C ATOM 13 N LIG 1 -8.128 -1.604 0.851 0.00 0.00 -0.304 N ATOM 14 H LIG 1 -8.313 -2.364 0.201 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -8.494 0.656 1.003 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 -10.205 -0.733 -0.026 0.00 0.00 +0.098 C BRANCH 16 18 ATOM 17 C LIG 1 -12.165 0.259 -1.243 0.00 0.00 +0.008 C ATOM 18 C LIG 1 -11.073 0.522 -0.205 0.00 0.00 -0.008 C ATOM 19 C LIG 1 -11.711 0.956 1.121 0.00 0.00 +0.008 C ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 20 ATOM 20 C LIG 1 -6.232 -2.708 2.048 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.312 -4.025 1.310 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -7.468 -4.816 1.388 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.550 -6.020 0.686 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.478 -6.445 -0.096 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.324 -5.668 -0.178 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.240 -4.465 0.522 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 11 20 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 27 ATOM 27 C LIG 1 -4.096 0.785 -1.738 0.00 0.00 +0.067 C BRANCH 27 28 ATOM 28 C LIG 1 -4.116 2.197 -1.195 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -5.019 2.579 -0.192 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -5.031 3.889 0.292 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.157 4.838 -0.232 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -3.275 4.480 -1.248 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -3.256 3.168 -1.730 0.00 0.00 +0.004 A ENDBRANCH 27 28 ENDBRANCH 6 27 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 34 ATOM 34 C LIG 1 0.285 1.374 0.816 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 -0.286 2.779 0.547 0.00 0.00 -0.015 C ATOM 36 C LIG 1 -0.139 3.649 1.799 0.00 0.00 +0.007 C ATOM 37 C LIG 1 0.389 3.464 -0.642 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 1 34 BRANCH 1 38 ATOM 38 C LIG 1 0.728 -1.036 0.018 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 O LIG 1 0.656 -1.897 -1.130 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 -0.257 -1.820 -1.460 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 2.156 -1.080 0.569 0.00 0.00 +0.129 C BRANCH 41 42 ATOM 42 C LIG 1 3.199 -0.332 -0.239 0.00 0.00 +0.216 C ATOM 43 N LIG 1 4.482 -0.537 0.219 0.00 0.00 -0.304 N ATOM 44 H LIG 1 4.670 -1.198 0.967 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 2.953 0.427 -1.169 0.00 0.00 -0.276 OA BRANCH 43 46 ATOM 46 C LIG 1 5.624 0.118 -0.402 0.00 0.00 +0.156 C ATOM 47 C LIG 1 5.747 1.564 0.070 0.00 0.00 +0.038 C BRANCH 46 48 ATOM 48 C LIG 1 6.909 -0.660 -0.054 0.00 0.00 +0.233 C ATOM 49 N LIG 1 8.002 -0.316 -0.818 0.00 0.00 -0.308 N ATOM 50 H LIG 1 7.787 0.179 -1.676 0.00 0.00 +0.149 HD ATOM 51 O LIG 1 6.958 -1.472 0.866 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 9.339 -0.947 -0.755 0.00 0.00 +0.102 C BRANCH 52 53 ATOM 53 C LIG 1 10.186 -0.409 -1.935 0.00 0.00 +0.028 C BRANCH 53 54 ATOM 54 C LIG 1 10.709 1.046 -1.861 0.00 0.00 -0.015 C ATOM 55 C LIG 1 11.611 1.311 -3.074 0.00 0.00 +0.007 C ATOM 56 C LIG 1 9.609 2.106 -1.812 0.00 0.00 +0.007 C ENDBRANCH 53 54 ENDBRANCH 52 53 BRANCH 52 57 ATOM 57 C LIG 1 10.013 -0.831 0.652 0.00 0.00 +0.143 C BRANCH 57 58 ATOM 58 O LIG 1 9.428 -1.787 1.558 0.00 0.00 -0.389 OA ATOM 59 H LIG 1 8.450 -1.745 1.444 0.00 0.00 +0.210 HD ENDBRANCH 57 58 BRANCH 57 60 ATOM 60 C LIG 1 11.511 -1.146 0.675 0.00 0.00 +0.128 C BRANCH 60 61 ATOM 61 C LIG 1 12.090 -0.660 1.981 0.00 0.00 +0.213 C ATOM 62 O LIG 1 12.466 0.494 2.164 0.00 0.00 -0.276 OA ATOM 63 N LIG 1 12.142 -1.594 2.976 0.00 0.00 -0.329 N ATOM 64 H LIG 1 11.446 -2.336 2.957 0.00 0.00 +0.145 HD ATOM 65 H LIG 1 12.377 -1.232 3.892 0.00 0.00 +0.145 HD ENDBRANCH 60 61 ENDBRANCH 57 60 ENDBRANCH 52 57 ENDBRANCH 49 52 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 26