REMARK Name = BDB044210 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.120 -0.322 -0.851 0.00 0.00 -0.303 N ATOM 2 H LIG 1 -0.807 0.094 -1.724 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.439 -0.266 -0.468 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.839 -0.763 0.583 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 -0.090 -2.464 -0.225 0.00 0.00 +0.038 C ATOM 6 C LIG 1 -0.094 -0.953 -0.030 0.00 0.00 +0.156 C BRANCH 6 7 ATOM 7 C LIG 1 1.260 -0.342 -0.437 0.00 0.00 +0.233 C ATOM 8 N LIG 1 2.305 -0.622 0.418 0.00 0.00 -0.308 N ATOM 9 H LIG 1 2.209 -1.442 1.011 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 1.390 0.341 -1.454 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 3.687 -0.281 0.066 0.00 0.00 +0.104 C BRANCH 11 12 ATOM 12 C LIG 1 4.276 -1.361 -0.888 0.00 0.00 +0.160 C BRANCH 12 13 ATOM 13 O LIG 1 5.409 -0.864 -1.604 0.00 0.00 -0.388 OA ATOM 14 H LIG 1 5.088 -0.136 -2.167 0.00 0.00 +0.210 HD ENDBRANCH 12 13 BRANCH 12 15 ATOM 15 C LIG 1 4.660 -2.675 -0.193 0.00 0.00 +0.189 C BRANCH 15 16 ATOM 16 O LIG 1 3.573 -3.210 0.558 0.00 0.00 -0.392 OA ATOM 17 H LIG 1 3.869 -4.080 0.883 0.00 0.00 +0.210 HD ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 18 ATOM 18 C LIG 1 4.482 -0.030 1.365 0.00 0.00 +0.028 C BRANCH 18 19 ATOM 19 C LIG 1 5.915 0.506 1.190 0.00 0.00 -0.009 C ATOM 20 C LIG 1 5.942 1.863 0.457 0.00 0.00 +0.003 C ATOM 21 C LIG 1 7.170 2.718 0.780 0.00 0.00 +0.000 C ATOM 22 C LIG 1 8.371 1.869 1.169 0.00 0.00 +0.000 C ATOM 23 C LIG 1 8.085 1.022 2.409 0.00 0.00 +0.000 C ATOM 24 C LIG 1 6.614 0.623 2.552 0.00 0.00 +0.003 C ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 8 11 ENDBRANCH 6 7 ENDBRANCH 1 6 BRANCH 3 25 ATOM 25 C LIG 1 -3.364 0.483 -1.452 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 -4.751 0.229 -1.086 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -5.018 0.450 -0.134 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 -5.420 -0.847 -1.586 0.00 0.00 +0.401 C ATOM 29 O LIG 1 -5.066 -1.501 -2.553 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 -6.519 -1.063 -0.830 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 -7.408 -2.172 -1.114 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -6.689 -3.517 -0.959 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -8.505 -2.077 -0.043 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -8.057 -2.026 -2.495 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -3.044 1.986 -1.519 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -3.265 2.749 -0.232 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -2.232 2.886 0.704 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -2.446 3.578 1.898 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.692 4.140 2.166 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.726 4.013 1.241 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.515 3.321 0.047 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 3 25 TORSDOF 15