REMARK Name = BDB044510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.139 -0.124 -0.257 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.281 0.198 0.615 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.396 -1.248 -0.857 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.145 -1.580 -2.013 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.034 0.799 -0.957 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 0.187 1.748 -1.839 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 0.971 2.796 -2.648 0.00 0.00 -0.015 C ATOM 8 C LIG 1 2.016 2.167 -3.571 0.00 0.00 +0.007 C ATOM 9 C LIG 1 0.001 3.646 -3.474 0.00 0.00 +0.007 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 10 ATOM 10 C LIG 1 1.934 1.555 0.060 0.00 0.00 +0.143 C BRANCH 10 11 ATOM 11 O LIG 1 1.114 2.447 0.838 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 1.712 3.002 1.370 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 2.681 0.637 1.032 0.00 0.00 +0.129 C BRANCH 13 16 ATOM 14 N LIG 1 4.174 -1.238 1.196 0.00 0.00 -0.304 N ATOM 15 H LIG 1 4.158 -0.995 2.178 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 3.665 -0.278 0.341 0.00 0.00 +0.216 C ATOM 17 O LIG 1 3.982 -0.162 -0.837 0.00 0.00 -0.276 OA BRANCH 14 18 ATOM 18 C LIG 1 5.264 -2.123 0.789 0.00 0.00 +0.156 C ATOM 19 C LIG 1 4.924 -2.941 -0.454 0.00 0.00 +0.038 C BRANCH 18 22 ATOM 20 N LIG 1 7.653 -1.997 0.143 0.00 0.00 -0.308 N ATOM 21 H LIG 1 7.539 -2.982 -0.050 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 6.587 -1.318 0.703 0.00 0.00 +0.233 C ATOM 23 O LIG 1 6.697 -0.191 1.183 0.00 0.00 -0.274 OA BRANCH 20 24 ATOM 24 C LIG 1 9.020 -1.464 0.101 0.00 0.00 +0.102 C BRANCH 24 25 ATOM 25 C LIG 1 9.160 -0.212 -0.791 0.00 0.00 +0.028 C BRANCH 25 26 ATOM 26 C LIG 1 8.928 -0.444 -2.303 0.00 0.00 -0.015 C ATOM 27 C LIG 1 9.448 0.770 -3.088 0.00 0.00 +0.007 C ATOM 28 C LIG 1 7.463 -0.684 -2.668 0.00 0.00 +0.007 C ENDBRANCH 25 26 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 C LIG 1 9.578 -1.282 1.550 0.00 0.00 +0.145 C BRANCH 29 30 ATOM 30 O LIG 1 9.378 -2.524 2.273 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 9.819 -3.235 1.778 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 11.075 -0.964 1.621 0.00 0.00 +0.153 C BRANCH 32 33 ATOM 33 C LIG 1 11.377 0.515 1.667 0.00 0.00 +0.309 C ATOM 34 O LIG 1 10.556 1.418 1.650 0.00 0.00 -0.251 OA BRANCH 33 36 ATOM 35 C LIG 1 13.134 2.062 1.752 0.00 0.00 +0.280 C ATOM 36 O LIG 1 12.730 0.691 1.719 0.00 0.00 -0.468 OA ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 24 29 ENDBRANCH 20 24 ENDBRANCH 18 22 ENDBRANCH 14 18 ENDBRANCH 13 16 ENDBRANCH 10 13 ENDBRANCH 5 10 ENDBRANCH 1 5 BRANCH 3 37 ATOM 37 C LIG 1 -1.413 -1.997 0.034 0.00 0.00 +0.163 C BRANCH 37 38 ATOM 38 N LIG 1 -2.645 -1.201 -0.001 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -3.269 -1.333 -0.788 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.825 -0.124 0.837 0.00 0.00 +0.233 C ATOM 41 O LIG 1 -2.015 0.177 1.713 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.105 0.692 0.611 0.00 0.00 +0.166 C BRANCH 42 43 ATOM 43 N LIG 1 -4.828 0.732 1.916 0.00 0.00 -0.182 NA ATOM 44 H LIG 1 -4.199 0.953 2.698 0.00 0.00 +0.148 HD BRANCH 43 45 ATOM 45 S LIG 1 -5.757 -0.613 2.310 0.00 0.00 +0.032 S ATOM 46 O LIG 1 -5.582 -1.615 1.280 0.00 0.00 -0.158 OA ATOM 47 O LIG 1 -5.452 -0.891 3.693 0.00 0.00 -0.158 OA BRANCH 45 48 ATOM 48 C LIG 1 -7.407 0.056 2.236 0.00 0.00 +0.203 C BRANCH 48 49 ATOM 49 C LIG 1 -7.838 0.331 0.808 0.00 0.00 +0.131 C BRANCH 49 50 ATOM 50 N LIG 1 -9.121 1.001 0.734 0.00 0.00 -0.280 N ATOM 51 H LIG 1 -9.194 1.942 0.367 0.00 0.00 +0.152 HD ATOM 52 C LIG 1 -10.295 0.380 1.038 0.00 0.00 +0.401 C ATOM 53 O LIG 1 -10.383 -0.764 1.455 0.00 0.00 -0.226 OA BRANCH 52 54 ATOM 54 O LIG 1 -11.317 1.236 0.814 0.00 0.00 -0.445 OA BRANCH 54 55 ATOM 55 C LIG 1 -12.684 0.830 1.093 0.00 0.00 +0.107 C ATOM 56 C LIG 1 -13.546 2.039 0.694 0.00 0.00 +0.055 C ATOM 57 C LIG 1 -13.103 -0.371 0.232 0.00 0.00 +0.055 C ATOM 58 C LIG 1 -12.885 0.559 2.589 0.00 0.00 +0.055 C ENDBRANCH 54 55 ENDBRANCH 52 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 45 ENDBRANCH 42 43 BRANCH 42 59 ATOM 59 C LIG 1 -3.707 2.113 0.185 0.00 0.00 +0.065 C BRANCH 59 60 ATOM 60 C LIG 1 -4.893 2.932 -0.276 0.00 0.00 -0.045 A ATOM 61 C LIG 1 -5.621 3.703 0.641 0.00 0.00 +0.004 A ATOM 62 C LIG 1 -6.733 4.435 0.222 0.00 0.00 +0.000 A ATOM 63 C LIG 1 -7.122 4.411 -1.115 0.00 0.00 +0.000 A ATOM 64 C LIG 1 -6.403 3.647 -2.035 0.00 0.00 +0.000 A ATOM 65 C LIG 1 -5.293 2.909 -1.619 0.00 0.00 +0.004 A ENDBRANCH 59 60 ENDBRANCH 42 59 ENDBRANCH 40 42 ENDBRANCH 37 38 BRANCH 37 66 ATOM 66 C LIG 1 -1.677 -3.425 -0.464 0.00 0.00 +0.067 C BRANCH 66 67 ATOM 67 C LIG 1 -0.574 -4.389 -0.083 0.00 0.00 -0.045 A ATOM 68 C LIG 1 0.530 -4.585 -0.923 0.00 0.00 +0.004 A ATOM 69 C LIG 1 1.549 -5.468 -0.562 0.00 0.00 +0.000 A ATOM 70 C LIG 1 1.479 -6.163 0.644 0.00 0.00 +0.000 A ATOM 71 C LIG 1 0.390 -5.973 1.491 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -0.631 -5.089 1.130 0.00 0.00 +0.004 A ENDBRANCH 66 67 ENDBRANCH 37 66 ENDBRANCH 3 37 TORSDOF 31