REMARK Name = BDB000399 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.658 -0.253 0.056 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.533 -0.322 -1.411 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 2.459 -0.198 -1.829 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 1.001 0.487 -1.737 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 2.442 -1.494 0.581 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 1.961 -2.665 -0.101 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 1.657 -2.332 -0.970 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 3.958 -1.440 0.323 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 4.677 -0.327 1.114 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 5.355 0.613 0.122 0.00 0.00 +0.216 C ATOM 11 N LIG 1 6.391 0.070 -0.602 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.639 -0.902 -0.470 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 4.972 1.771 -0.027 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 7.097 0.835 -1.614 0.00 0.00 +0.113 C BRANCH 14 15 ATOM 15 C LIG 1 8.103 1.798 -0.998 0.00 0.00 +0.114 C BRANCH 15 16 ATOM 16 C LIG 1 8.854 2.556 -2.064 0.00 0.00 +0.212 C ATOM 17 O LIG 1 8.728 2.378 -3.272 0.00 0.00 -0.276 OA ATOM 18 N LIG 1 9.740 3.477 -1.574 0.00 0.00 -0.329 N ATOM 19 H LIG 1 9.684 3.820 -0.622 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 10.214 4.056 -2.260 0.00 0.00 +0.145 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 21 C LIG 1 5.660 -0.866 2.188 0.00 0.00 -0.005 C ATOM 22 C LIG 1 4.923 -1.699 3.245 0.00 0.00 +0.008 C ATOM 23 C LIG 1 6.398 0.279 2.895 0.00 0.00 +0.008 C ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 24 ATOM 24 C LIG 1 0.288 -0.067 0.760 0.00 0.00 +0.025 C BRANCH 24 25 ATOM 25 C LIG 1 -0.744 -1.230 0.740 0.00 0.00 -0.003 C BRANCH 25 26 ATOM 26 C LIG 1 -1.705 -1.130 1.972 0.00 0.00 -0.014 C ATOM 27 C LIG 1 -2.520 0.161 2.075 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -2.620 -2.349 2.113 0.00 0.00 +0.007 C ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 C LIG 1 -1.417 -1.498 -0.635 0.00 0.00 +0.039 C BRANCH 29 34 ATOM 30 C LIG 1 -4.807 -0.077 -1.649 0.00 0.00 +0.162 A ATOM 31 C LIG 1 -4.493 1.211 -2.096 0.00 0.00 +0.162 A ATOM 32 C LIG 1 -3.156 1.613 -2.065 0.00 0.00 +0.049 A ATOM 33 C LIG 1 -2.160 0.744 -1.593 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -2.473 -0.543 -1.140 0.00 0.00 -0.043 A ATOM 35 C LIG 1 -3.812 -0.955 -1.209 0.00 0.00 +0.053 A BRANCH 31 36 ATOM 36 O LIG 1 -5.535 1.982 -2.530 0.00 0.00 -0.491 OA ATOM 37 C LIG 1 -5.218 3.248 -3.091 0.00 0.00 +0.277 C ENDBRANCH 31 36 BRANCH 30 38 ATOM 38 O LIG 1 -6.095 -0.551 -1.668 0.00 0.00 -0.488 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.806 -0.101 -0.511 0.00 0.00 +0.231 C BRANCH 39 40 ATOM 40 C LIG 1 -7.832 -1.175 -0.161 0.00 0.00 +0.069 C BRANCH 40 41 ATOM 41 C LIG 1 -8.590 -0.853 1.122 0.00 0.00 +0.163 C BRANCH 41 43 ATOM 42 C LIG 1 -10.432 0.393 0.273 0.00 0.00 +0.193 C ATOM 43 O LIG 1 -9.258 0.413 1.072 0.00 0.00 -0.383 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 29 34 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 21