REMARK Name = BDB043179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.118 2.296 1.550 0.00 0.00 +0.214 C ATOM 2 O LIG 1 -4.436 1.477 0.573 0.00 0.00 -0.456 OA ATOM 3 C LIG 1 -4.709 0.148 0.642 0.00 0.00 +0.338 C ATOM 4 O LIG 1 -5.821 -0.333 0.469 0.00 0.00 -0.248 OA ATOM 5 C LIG 1 -3.468 -0.660 1.055 0.00 0.00 +0.243 C ATOM 6 C LIG 1 -2.874 -1.457 -0.132 0.00 0.00 +0.113 C ATOM 7 N LIG 1 -2.333 -0.664 -1.255 0.00 0.00 -0.308 N ATOM 8 H LIG 1 -2.652 -0.977 -2.167 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -1.151 -0.003 -1.417 0.00 0.00 +0.234 C ATOM 10 O LIG 1 -0.741 0.126 -2.579 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 -0.386 0.661 -0.257 0.00 0.00 +0.159 C ATOM 12 C LIG 1 -0.996 2.047 -0.018 0.00 0.00 +0.043 C ATOM 13 C LIG 1 -0.696 2.647 1.359 0.00 0.00 +0.123 C ATOM 14 C LIG 1 -1.819 3.591 1.708 0.00 0.00 +0.307 C ATOM 15 O LIG 1 -1.821 4.788 1.460 0.00 0.00 -0.251 OA ATOM 16 O LIG 1 -2.884 2.887 2.196 0.00 0.00 -0.461 OA ATOM 17 C LIG 1 -4.171 3.462 1.887 0.00 0.00 +0.276 C ENDROOT BRANCH 11 18 ATOM 18 N LIG 1 1.006 0.785 -0.689 0.00 0.00 -0.302 N ATOM 19 H LIG 1 1.172 0.685 -1.688 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 2.062 0.864 0.187 0.00 0.00 +0.234 C ATOM 21 O LIG 1 1.913 0.885 1.408 0.00 0.00 -0.274 OA BRANCH 20 22 ATOM 22 C LIG 1 3.439 1.015 -0.487 0.00 0.00 +0.166 C BRANCH 22 23 ATOM 23 N LIG 1 4.451 0.608 0.479 0.00 0.00 -0.269 N ATOM 24 H LIG 1 4.448 1.063 1.382 0.00 0.00 +0.153 HD ATOM 25 C LIG 1 4.887 -0.680 0.535 0.00 0.00 +0.401 C ATOM 26 O LIG 1 4.685 -1.526 -0.320 0.00 0.00 -0.226 OA BRANCH 25 27 ATOM 27 O LIG 1 5.556 -0.856 1.696 0.00 0.00 -0.445 OA BRANCH 27 28 ATOM 28 C LIG 1 6.164 -2.134 2.014 0.00 0.00 +0.107 C ATOM 29 C LIG 1 6.812 -1.926 3.392 0.00 0.00 +0.055 C ATOM 30 C LIG 1 5.113 -3.245 2.131 0.00 0.00 +0.055 C ATOM 31 C LIG 1 7.261 -2.489 1.005 0.00 0.00 +0.055 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C LIG 1 3.610 2.479 -0.919 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 4.780 2.685 -1.853 0.00 0.00 -0.045 A ATOM 34 C LIG 1 6.023 3.100 -1.357 0.00 0.00 +0.004 A ATOM 35 C LIG 1 7.103 3.285 -2.221 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.953 3.052 -3.587 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.723 2.632 -4.090 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.641 2.447 -3.228 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 20 22 ENDBRANCH 11 18 BRANCH 5 39 ATOM 39 O LIG 1 -2.459 0.054 1.751 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 -2.883 0.793 2.224 0.00 0.00 +0.211 HD ENDBRANCH 5 39 BRANCH 1 41 ATOM 41 C LIG 1 -6.494 2.759 1.058 0.00 0.00 +0.048 C BRANCH 41 42 ATOM 42 C LIG 1 -6.488 3.421 -0.325 0.00 0.00 +0.003 C BRANCH 42 44 ATOM 43 C LIG 1 -7.919 4.490 -2.109 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -7.899 3.860 -0.725 0.00 0.00 -0.003 C ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 1 41 BRANCH 6 45 ATOM 45 C LIG 1 -1.871 -2.528 0.365 0.00 0.00 +0.029 C BRANCH 45 46 ATOM 46 C LIG 1 -1.336 -3.501 -0.713 0.00 0.00 -0.009 C ATOM 47 C LIG 1 -2.418 -4.449 -1.272 0.00 0.00 +0.003 C ATOM 48 C LIG 1 -2.420 -5.803 -0.572 0.00 0.00 +0.000 C ATOM 49 C LIG 1 -1.087 -6.533 -0.750 0.00 0.00 +0.000 C ATOM 50 C LIG 1 0.109 -5.589 -0.869 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -0.135 -4.279 -0.131 0.00 0.00 +0.003 C ENDBRANCH 45 46 ENDBRANCH 6 45 TORSDOF 13