REMARK Name = BDB004251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.636 -0.634 0.200 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 0.642 -0.808 -0.882 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -0.478 -0.861 0.197 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -1.135 0.485 0.546 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -2.532 0.584 -0.063 0.00 0.00 +0.106 C ATOM 6 N LIG 1 -3.384 -0.500 0.443 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.741 -1.770 0.795 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -1.496 -1.976 -0.062 0.00 0.00 +0.028 C ATOM 9 C LIG 1 0.682 -1.242 1.162 0.00 0.00 +0.093 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.767 -0.369 0.484 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.567 -1.212 1.270 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.965 -1.102 1.306 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.626 -0.122 0.559 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.844 0.740 -0.216 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.447 0.612 -0.253 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.147 -0.029 0.599 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.843 -0.691 -0.619 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -11.357 -0.471 -0.483 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.759 0.894 -0.372 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.005 1.681 0.454 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.572 2.914 0.779 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.896 3.789 1.619 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.656 3.450 2.144 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.085 2.220 1.810 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.737 1.329 0.935 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -9.305 -0.347 -2.008 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.433 -1.255 -2.639 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -7.909 -0.992 -3.906 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.245 0.185 -4.568 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.102 1.097 -3.959 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.625 0.836 -2.688 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -11.493 4.979 1.914 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -10.913 5.479 2.513 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.789 -1.528 -0.016 0.00 0.00 +0.180 C BRANCH 34 44 ATOM 35 N LIG 1 11.591 0.293 0.314 0.00 0.00 -0.222 N ATOM 36 C LIG 1 10.712 0.207 -0.731 0.00 0.00 +0.255 C ATOM 37 O LIG 1 10.923 0.296 -1.925 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.396 -0.069 -0.156 0.00 0.00 +0.050 A ATOM 39 C LIG 1 9.563 -0.201 1.219 0.00 0.00 +0.050 A ATOM 40 C LIG 1 8.517 -0.502 2.072 0.00 0.00 +0.019 A ATOM 41 C LIG 1 7.279 -0.662 1.464 0.00 0.00 -0.025 A ATOM 42 C LIG 1 5.973 -1.014 2.106 0.00 0.00 +0.143 C ATOM 43 N LIG 1 5.043 -1.084 0.982 0.00 0.00 -0.292 N ATOM 44 C LIG 1 3.740 -1.477 1.194 0.00 0.00 +0.230 C ATOM 45 O LIG 1 3.358 -1.801 2.323 0.00 0.00 -0.274 OA ATOM 46 C LIG 1 5.671 -0.754 -0.296 0.00 0.00 +0.143 C ATOM 47 C LIG 1 7.106 -0.520 0.065 0.00 0.00 -0.025 A ATOM 48 C LIG 1 8.168 -0.221 -0.777 0.00 0.00 +0.019 A ATOM 49 C LIG 1 10.979 0.012 1.508 0.00 0.00 +0.255 C ATOM 50 O LIG 1 11.470 -0.058 2.618 0.00 0.00 -0.270 OA BRANCH 35 57 ATOM 51 O LIG 1 16.749 0.062 -1.582 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 15.629 0.181 -1.096 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.879 -0.922 -0.772 0.00 0.00 -0.255 N ATOM 54 H LIG 1 15.276 -1.816 -1.028 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.607 -0.957 -0.242 0.00 0.00 +0.240 C ATOM 56 O LIG 1 13.026 -2.027 -0.081 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 13.036 0.398 0.187 0.00 0.00 +0.171 C ATOM 58 C LIG 1 13.512 1.486 -0.772 0.00 0.00 +0.041 C ATOM 59 C LIG 1 15.033 1.530 -0.758 0.00 0.00 +0.098 C ENDBRANCH 35 57 ENDBRANCH 34 44 ENDBRANCH 1 34 TORSDOF 7