REMARK Name = BDB053312 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.990 -2.469 -1.575 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.203 -1.752 -0.694 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.694 -1.011 -0.191 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.522 -3.122 -2.510 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.130 -0.168 -1.264 0.00 0.00 +0.239 C ATOM 6 N LIG 1 3.214 -1.397 -0.659 0.00 0.00 -0.288 N ATOM 7 C LIG 1 2.493 -2.548 -1.258 0.00 0.00 +0.162 C ATOM 8 C LIG 1 2.738 -3.671 -0.252 0.00 0.00 +0.033 C ATOM 9 C LIG 1 4.173 -3.429 0.172 0.00 0.00 +0.021 C ATOM 10 C LIG 1 4.322 -1.900 0.135 0.00 0.00 +0.109 C ATOM 11 O LIG 1 2.194 0.037 -2.044 0.00 0.00 -0.273 OA BRANCH 5 12 ATOM 12 C LIG 1 4.228 0.933 -1.126 0.00 0.00 +0.185 C BRANCH 12 15 ATOM 13 C LIG 1 2.009 4.008 -1.425 0.00 0.00 +0.109 C ATOM 14 C LIG 1 2.788 2.918 -0.737 0.00 0.00 +0.211 C ATOM 15 N LIG 1 3.600 2.187 -1.587 0.00 0.00 -0.302 N ATOM 16 H LIG 1 3.282 2.154 -2.549 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 2.754 2.741 0.475 0.00 0.00 -0.276 OA ENDBRANCH 12 15 BRANCH 12 18 ATOM 18 C LIG 1 5.008 1.107 0.181 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O LIG 1 6.330 0.594 0.000 0.00 0.00 -0.284 OA BRANCH 19 20 ATOM 20 P LIG 1 7.193 0.267 1.302 0.00 0.00 +0.472 P ATOM 21 O LIG 1 6.728 -0.886 2.122 0.00 0.00 -0.228 OA BRANCH 20 22 ATOM 22 O LIG 1 7.366 1.650 2.067 0.00 0.00 -0.303 OA ATOM 23 H LIG 1 7.809 2.319 1.516 0.00 0.00 +0.222 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 O LIG 1 8.670 0.039 0.746 0.00 0.00 -0.303 OA ATOM 25 H LIG 1 9.131 -0.637 1.284 0.00 0.00 +0.222 HD ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 -1.162 -1.447 -1.082 0.00 0.00 +0.159 C BRANCH 26 27 ATOM 27 C LIG 1 -1.793 -0.311 -0.241 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -2.481 0.618 -0.996 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.138 0.760 -1.940 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -1.724 -0.275 0.985 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -3.301 1.708 -0.476 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 -2.377 2.938 -0.293 0.00 0.00 +0.231 C ATOM 33 O LIG 1 -1.223 2.990 -0.741 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 -2.922 4.054 0.272 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -3.901 4.144 0.526 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -2.330 4.870 0.336 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 -4.136 1.325 0.760 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -5.410 2.132 0.947 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -6.386 2.197 -0.061 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -7.552 2.945 0.121 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.766 3.623 1.320 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.815 3.548 2.337 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.648 2.803 2.155 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 31 37 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 44 ATOM 44 C LIG 1 -2.116 -2.663 -1.117 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 -2.468 -3.353 0.223 0.00 0.00 -0.015 C ATOM 46 C LIG 1 -1.255 -3.868 0.996 0.00 0.00 +0.007 C ATOM 47 C LIG 1 -3.421 -4.527 -0.055 0.00 0.00 +0.007 C ENDBRANCH 44 45 ENDBRANCH 26 44 ENDBRANCH 2 26 TORSDOF 16