REMARK Name = BDB043386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.035 -0.789 -1.680 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.094 -1.657 -0.613 0.00 0.00 -0.308 N ATOM 3 H LIG 1 0.629 -1.580 0.093 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.611 -0.891 -2.718 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.883 -2.888 -0.694 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 0.045 -4.029 -1.172 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -0.617 -5.411 -1.346 0.00 0.00 -0.009 C ATOM 8 C LIG 1 0.453 -6.449 -1.736 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -0.152 -7.834 -1.949 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -1.274 -7.803 -2.982 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.341 -6.777 -2.615 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.742 -5.390 -2.393 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -1.577 -3.188 0.661 0.00 0.00 +0.136 C BRANCH 13 14 ATOM 14 O LIG 1 -0.596 -3.531 1.651 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -0.173 -2.708 1.949 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -2.436 -2.039 1.216 0.00 0.00 +0.055 C BRANCH 16 17 ATOM 17 C LIG 1 -3.533 -1.500 0.275 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 N LIG 1 -4.194 -0.360 0.899 0.00 0.00 -0.278 N ATOM 19 H LIG 1 -5.109 -0.442 1.321 0.00 0.00 +0.152 HD ATOM 20 C LIG 1 -3.626 0.875 0.982 0.00 0.00 +0.401 C ATOM 21 O LIG 1 -2.512 1.169 0.578 0.00 0.00 -0.226 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.487 1.718 1.592 0.00 0.00 -0.449 OA BRANCH 22 23 ATOM 23 C LIG 1 -4.033 3.078 1.655 0.00 0.00 +0.249 C BRANCH 23 24 ATOM 24 C LIG 1 -5.188 3.989 2.109 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 -6.431 3.874 1.318 0.00 0.00 -0.295 NA ATOM 26 C LIG 1 -7.513 4.707 1.890 0.00 0.00 +0.112 C ATOM 27 C LIG 1 -7.367 6.212 1.603 0.00 0.00 +0.175 C ATOM 28 O LIG 1 -7.241 6.469 0.199 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 -6.131 5.749 -0.352 0.00 0.00 +0.175 C ATOM 30 C LIG 1 -6.273 4.238 -0.106 0.00 0.00 +0.112 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 17 18 BRANCH 17 31 ATOM 31 C LIG 1 -4.557 -2.569 -0.187 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -5.549 -1.986 -1.201 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -5.319 -3.236 0.962 0.00 0.00 +0.009 C ENDBRANCH 17 31 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 34 ATOM 34 C LIG 1 1.118 0.294 -1.470 0.00 0.00 +0.205 C BRANCH 34 35 ATOM 35 O LIG 1 1.589 0.341 -0.116 0.00 0.00 -0.355 OA BRANCH 35 36 ATOM 36 C LIG 1 0.930 1.331 0.673 0.00 0.00 +0.209 C BRANCH 36 37 ATOM 37 C LIG 1 1.409 2.812 0.627 0.00 0.00 +0.245 C ATOM 38 N LIG 1 2.700 3.133 0.196 0.00 0.00 -0.299 N ATOM 39 C LIG 1 3.851 2.263 0.434 0.00 0.00 +0.110 C ATOM 40 C LIG 1 4.997 2.532 -0.535 0.00 0.00 +0.050 C ATOM 41 C LIG 1 5.386 4.010 -0.530 0.00 0.00 +0.124 C ATOM 42 C LIG 1 4.152 4.858 -0.834 0.00 0.00 +0.050 C ATOM 43 C LIG 1 3.018 4.560 0.133 0.00 0.00 +0.110 C ATOM 44 O LIG 1 0.610 3.699 0.957 0.00 0.00 -0.273 OA BRANCH 41 45 ATOM 45 O LIG 1 6.356 4.309 -1.535 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 7.643 3.756 -1.287 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 8.586 4.379 -2.150 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 9.865 3.772 -2.055 0.00 0.00 +0.196 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 0.795 0.855 2.132 0.00 0.00 +0.076 C BRANCH 49 50 ATOM 50 C LIG 1 2.080 0.750 2.919 0.00 0.00 -0.044 A ATOM 51 C LIG 1 2.461 1.778 3.792 0.00 0.00 +0.004 A ATOM 52 C LIG 1 3.649 1.685 4.520 0.00 0.00 +0.000 A ATOM 53 C LIG 1 4.467 0.565 4.380 0.00 0.00 +0.000 A ATOM 54 C LIG 1 4.095 -0.466 3.519 0.00 0.00 +0.000 A ATOM 55 C LIG 1 2.906 -0.375 2.793 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 56 ATOM 56 C LIG 1 2.298 0.042 -2.421 0.00 0.00 +0.041 C BRANCH 56 57 ATOM 57 C LIG 1 2.976 -1.335 -2.361 0.00 0.00 +0.003 C BRANCH 57 59 ATOM 58 C LIG 1 4.439 -2.963 -1.116 0.00 0.00 +0.004 C ATOM 59 C LIG 1 3.655 -1.662 -1.033 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 34 56 ENDBRANCH 1 34 TORSDOF 25