REMARK Name = BDB053311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.144 -1.297 1.051 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.299 -1.089 2.030 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.967 -0.711 0.472 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.068 -0.514 -0.737 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.039 -0.276 1.495 0.00 0.00 +0.162 C ATOM 6 N LIG 1 3.297 0.069 0.836 0.00 0.00 -0.288 N ATOM 7 C LIG 1 4.085 -0.915 0.281 0.00 0.00 +0.239 C ATOM 8 O LIG 1 3.805 -2.113 0.407 0.00 0.00 -0.273 OA ATOM 9 C LIG 1 3.610 1.478 1.000 0.00 0.00 +0.109 C ATOM 10 C LIG 1 2.862 1.857 2.268 0.00 0.00 +0.021 C ATOM 11 C LIG 1 1.593 1.018 2.187 0.00 0.00 +0.033 C BRANCH 7 12 ATOM 12 C LIG 1 5.306 -0.482 -0.547 0.00 0.00 +0.185 C BRANCH 12 13 ATOM 13 N LIG 1 6.163 -1.659 -0.734 0.00 0.00 -0.302 N ATOM 14 H LIG 1 5.696 -2.561 -0.699 0.00 0.00 +0.150 HD ATOM 15 C LIG 1 7.519 -1.581 -0.906 0.00 0.00 +0.211 C ATOM 16 O LIG 1 8.145 -0.523 -0.888 0.00 0.00 -0.276 OA ATOM 17 C LIG 1 8.191 -2.915 -1.082 0.00 0.00 +0.109 C ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 4.826 0.091 -1.889 0.00 0.00 +0.204 C BRANCH 18 19 ATOM 19 O LIG 1 5.892 0.362 -2.788 0.00 0.00 -0.284 OA BRANCH 19 20 ATOM 20 P LIG 1 6.722 1.723 -2.684 0.00 0.00 +0.472 P ATOM 21 O LIG 1 7.785 1.939 -3.704 0.00 0.00 -0.228 OA BRANCH 20 22 ATOM 22 O LIG 1 5.602 2.865 -2.721 0.00 0.00 -0.303 OA ATOM 23 H LIG 1 6.012 3.704 -2.998 0.00 0.00 +0.222 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 O LIG 1 7.221 1.817 -1.174 0.00 0.00 -0.303 OA ATOM 25 H LIG 1 7.877 1.092 -1.012 0.00 0.00 +0.222 HD ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 26 ATOM 26 C LIG 1 -1.361 -1.498 0.267 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -2.266 -0.262 0.485 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -3.281 -0.119 -0.438 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -3.530 -0.947 -0.969 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -2.103 0.513 1.428 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.391 0.803 -0.183 0.00 0.00 +0.163 C BRANCH 31 32 ATOM 32 C LIG 1 -5.513 -0.039 0.457 0.00 0.00 +0.231 C ATOM 33 O LIG 1 -5.601 -1.258 0.312 0.00 0.00 -0.274 OA ATOM 34 N LIG 1 -6.445 0.639 1.185 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -7.226 0.113 1.554 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -6.515 1.650 1.173 0.00 0.00 +0.145 HD ENDBRANCH 31 32 BRANCH 31 37 ATOM 37 C LIG 1 -4.866 1.441 -1.496 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 -5.810 2.604 -1.298 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -5.342 3.818 -0.777 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -6.219 4.883 -0.569 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.570 4.746 -0.880 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -8.045 3.546 -1.405 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.170 2.479 -1.615 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 -2.089 -2.816 0.636 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -1.232 -4.019 0.221 0.00 0.00 +0.010 C BRANCH 44 47 ATOM 46 C LIG 1 -3.366 -4.078 2.467 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -2.481 -2.885 2.129 0.00 0.00 +0.002 C ENDBRANCH 44 47 ENDBRANCH 26 44 ENDBRANCH 1 26 TORSDOF 16