REMARK Name = BDB000413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.065 0.291 0.189 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.668 -0.973 0.414 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 0.270 -1.695 -0.191 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 0.438 -1.298 1.359 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.185 0.580 -1.326 0.00 0.00 +0.025 C BRANCH 5 6 ATOM 6 C LIG 1 1.168 0.719 -2.084 0.00 0.00 -0.003 C BRANCH 6 7 ATOM 7 C LIG 1 0.957 0.711 -3.637 0.00 0.00 -0.014 C ATOM 8 C LIG 1 2.277 0.864 -4.406 0.00 0.00 +0.007 C ATOM 9 C LIG 1 0.269 -0.570 -4.132 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 1.899 2.013 -1.614 0.00 0.00 +0.039 C BRANCH 10 11 ATOM 11 C LIG 1 3.382 1.853 -1.357 0.00 0.00 -0.043 A ATOM 12 C LIG 1 3.851 0.893 -0.448 0.00 0.00 +0.053 A ATOM 13 C LIG 1 5.219 0.751 -0.187 0.00 0.00 +0.162 A ATOM 14 C LIG 1 6.142 1.605 -0.817 0.00 0.00 +0.162 A ATOM 15 C LIG 1 5.676 2.576 -1.709 0.00 0.00 +0.049 A ATOM 16 C LIG 1 4.308 2.700 -1.973 0.00 0.00 +0.007 A BRANCH 14 17 ATOM 17 O LIG 1 7.463 1.407 -0.500 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 8.419 2.263 -1.111 0.00 0.00 +0.277 C ENDBRANCH 14 17 BRANCH 13 19 ATOM 19 O LIG 1 5.737 -0.170 0.692 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 4.915 -1.293 1.008 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 5.767 -2.324 1.738 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 6.916 -2.831 0.869 0.00 0.00 +0.163 C BRANCH 22 23 ATOM 23 O LIG 1 7.606 -3.911 1.505 0.00 0.00 -0.383 OA ATOM 24 C LIG 1 8.544 -3.473 2.479 0.00 0.00 +0.193 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 13 19 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 25 ATOM 25 C LIG 1 -1.453 0.205 0.893 0.00 0.00 +0.132 C BRANCH 25 26 ATOM 26 O LIG 1 -1.253 -0.258 2.243 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.577 0.315 2.646 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -2.187 1.557 0.959 0.00 0.00 +0.046 C BRANCH 28 29 ATOM 29 C LIG 1 -3.587 1.432 1.605 0.00 0.00 +0.080 C BRANCH 29 32 ATOM 30 N LIG 1 -5.631 0.124 1.329 0.00 0.00 -0.314 N ATOM 31 H LIG 1 -5.675 0.176 2.340 0.00 0.00 +0.149 HD ATOM 32 C LIG 1 -4.522 0.636 0.689 0.00 0.00 +0.216 C ATOM 33 O LIG 1 -4.314 0.485 -0.511 0.00 0.00 -0.276 OA BRANCH 30 34 ATOM 34 C LIG 1 -6.594 -0.711 0.632 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 -6.127 -2.162 0.473 0.00 0.00 +0.089 C ATOM 36 C LIG 1 -5.917 -2.864 1.816 0.00 0.00 +0.019 C BRANCH 35 40 ATOM 37 C LIG 1 -9.399 -3.799 -0.598 0.00 0.00 +0.128 C ATOM 38 N LIG 1 -8.364 -3.129 0.150 0.00 0.00 -0.318 N ATOM 39 H LIG 1 -8.609 -2.709 1.035 0.00 0.00 +0.148 HD ATOM 40 C LIG 1 -7.115 -2.929 -0.397 0.00 0.00 +0.217 C ATOM 41 O LIG 1 -6.812 -3.333 -1.516 0.00 0.00 -0.275 OA ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 29 32 BRANCH 29 42 ATOM 42 C LIG 1 -4.241 2.797 1.962 0.00 0.00 -0.005 C ATOM 43 C LIG 1 -3.558 3.448 3.169 0.00 0.00 +0.008 C ATOM 44 C LIG 1 -4.273 3.782 0.789 0.00 0.00 +0.008 C ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 21