REMARK Name = BDB025554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.480 2.494 1.437 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.208 1.342 0.728 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.969 0.674 0.638 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.402 3.243 1.856 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.147 2.064 -0.267 0.00 0.00 +0.241 C ATOM 6 N LIG 1 -2.876 1.815 1.061 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -1.967 2.706 1.804 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -2.159 2.332 3.284 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.426 1.488 3.308 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -3.420 0.793 1.952 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -2.784 3.134 -0.772 0.00 0.00 -0.273 OA BRANCH 9 12 ATOM 12 O LIG 1 -4.576 2.330 3.422 0.00 0.00 -0.390 OA ATOM 13 H LIG 1 -4.547 2.978 2.696 0.00 0.00 +0.210 HD ENDBRANCH 9 12 BRANCH 5 14 ATOM 14 C LIG 1 -3.916 1.064 -1.144 0.00 0.00 +0.197 C BRANCH 14 19 ATOM 15 C LIG 1 -3.680 -3.841 -0.029 0.00 0.00 +0.069 C ATOM 16 C LIG 1 -3.446 -2.426 -0.374 0.00 0.00 +0.080 A ATOM 17 N LIG 1 -2.178 -1.948 -0.551 0.00 0.00 -0.135 NA ATOM 18 N LIG 1 -2.263 -0.664 -0.862 0.00 0.00 -0.065 NA ATOM 19 N LIG 1 -3.571 -0.316 -0.852 0.00 0.00 -0.239 N ATOM 20 C LIG 1 -4.346 -1.401 -0.569 0.00 0.00 +0.134 A ENDBRANCH 14 19 BRANCH 14 21 ATOM 21 C LIG 1 -5.396 1.500 -1.331 0.00 0.00 +0.016 C ATOM 22 C LIG 1 -6.272 1.444 -0.081 0.00 0.00 +0.010 C ATOM 23 C LIG 1 -6.074 0.785 -2.505 0.00 0.00 +0.010 C ENDBRANCH 14 21 ENDBRANCH 5 14 ENDBRANCH 1 7 BRANCH 2 24 ATOM 24 C LIG 1 1.132 0.760 0.726 0.00 0.00 +0.163 C BRANCH 24 25 ATOM 25 C LIG 1 1.210 -0.156 1.969 0.00 0.00 +0.231 C ATOM 26 O LIG 1 0.222 -0.552 2.589 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 2.460 -0.534 2.365 0.00 0.00 -0.328 N ATOM 28 H LIG 1 2.538 -1.167 3.150 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 3.292 -0.327 1.827 0.00 0.00 +0.145 HD ENDBRANCH 24 25 BRANCH 24 30 ATOM 30 C LIG 1 1.363 -0.035 -0.567 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 2.812 -0.386 -0.819 0.00 0.00 -0.045 A ATOM 32 C LIG 1 3.243 -1.716 -0.750 0.00 0.00 +0.004 A ATOM 33 C LIG 1 4.587 -2.037 -0.958 0.00 0.00 +0.009 A ATOM 34 C LIG 1 5.536 -1.043 -1.246 0.00 0.00 -0.018 A ATOM 35 C LIG 1 5.090 0.286 -1.323 0.00 0.00 +0.009 A ATOM 36 C LIG 1 3.746 0.612 -1.116 0.00 0.00 +0.004 A BRANCH 34 37 ATOM 37 C LIG 1 6.952 -1.383 -1.464 0.00 0.00 -0.018 A ATOM 38 C LIG 1 7.325 -2.364 -2.398 0.00 0.00 +0.008 A ATOM 39 C LIG 1 8.668 -2.689 -2.606 0.00 0.00 +0.001 A ATOM 40 C LIG 1 9.663 -2.038 -1.881 0.00 0.00 +0.000 A ATOM 41 C LIG 1 9.316 -1.062 -0.951 0.00 0.00 +0.001 A ATOM 42 C LIG 1 7.972 -0.738 -0.745 0.00 0.00 +0.008 A ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 2 24 TORSDOF 10