REMARK Name = BDB003927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.590 0.209 2.325 0.00 0.00 +0.065 A ATOM 2 C LIG 1 4.149 0.905 3.464 0.00 0.00 +0.028 A ATOM 3 C LIG 1 2.809 0.835 3.859 0.00 0.00 +0.015 A ATOM 4 C LIG 1 1.896 0.080 3.115 0.00 0.00 +0.037 A ATOM 5 C LIG 1 2.336 -0.623 1.986 0.00 0.00 +0.015 A ATOM 6 C LIG 1 3.674 -0.556 1.590 0.00 0.00 +0.028 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 8.027 0.846 2.004 0.00 0.00 +0.168 A ATOM 8 C LIG 1 7.883 -0.000 0.874 0.00 0.00 +0.085 A ATOM 9 C LIG 1 6.556 -0.347 0.867 0.00 0.00 +0.138 A ATOM 10 N LIG 1 5.959 0.276 1.939 0.00 0.00 -0.237 N ATOM 11 N LIG 1 6.852 1.015 2.648 0.00 0.00 -0.160 NA BRANCH 7 15 ATOM 12 N LIG 1 9.106 2.301 3.550 0.00 0.00 -0.324 N ATOM 13 H LIG 1 8.179 2.422 3.941 0.00 0.00 +0.145 HD ATOM 14 H LIG 1 9.891 2.823 3.908 0.00 0.00 +0.145 HD ATOM 15 C LIG 1 9.262 1.494 2.460 0.00 0.00 +0.263 C ATOM 16 O LIG 1 10.348 1.345 1.910 0.00 0.00 -0.269 OA ENDBRANCH 7 15 BRANCH 8 17 ATOM 17 N LIG 1 8.866 -0.383 -0.022 0.00 0.00 -0.277 N ATOM 18 H LIG 1 9.811 -0.029 0.142 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 8.682 -1.177 -1.135 0.00 0.00 +0.270 C ATOM 20 O LIG 1 7.626 -1.681 -1.506 0.00 0.00 -0.268 OA BRANCH 19 21 ATOM 21 C LIG 1 9.920 -1.362 -1.879 0.00 0.00 +0.164 A ATOM 22 N LIG 1 11.139 -0.825 -1.502 0.00 0.00 -0.204 NA ATOM 23 C LIG 1 11.969 -1.222 -2.450 0.00 0.00 +0.228 A ATOM 24 O LIG 1 11.381 -1.986 -3.422 0.00 0.00 -0.443 OA ATOM 25 C LIG 1 10.076 -2.069 -3.048 0.00 0.00 +0.230 A BRANCH 23 26 ATOM 26 C LIG 1 13.395 -0.962 -2.590 0.00 0.00 +0.042 A ATOM 27 C LIG 1 14.053 -0.188 -1.628 0.00 0.00 +0.056 A ATOM 28 C LIG 1 15.413 0.048 -1.752 0.00 0.00 +0.119 A ATOM 29 N LIG 1 16.127 -0.422 -2.791 0.00 0.00 -0.240 NA ATOM 30 C LIG 1 15.481 -1.157 -3.720 0.00 0.00 +0.113 A ATOM 31 C LIG 1 14.135 -1.458 -3.663 0.00 0.00 +0.033 A BRANCH 28 32 ATOM 32 N LIG 1 16.129 0.816 -0.837 0.00 0.00 -0.329 N ATOM 33 H LIG 1 17.085 0.784 -1.183 0.00 0.00 +0.147 HD BRANCH 32 34 ATOM 34 C LIG 1 16.041 0.357 0.542 0.00 0.00 +0.106 C BRANCH 34 35 ATOM 35 C LIG 1 17.015 1.066 1.446 0.00 0.00 +0.006 C ATOM 36 C LIG 1 18.483 1.191 1.110 0.00 0.00 +0.005 C ATOM 37 C LIG 1 17.611 2.418 1.132 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 23 26 ENDBRANCH 19 21 ENDBRANCH 8 17 ENDBRANCH 1 10 BRANCH 4 38 ATOM 38 C LIG 1 0.478 -0.005 3.565 0.00 0.00 +0.244 C ATOM 39 N LIG 1 -0.441 -0.208 2.564 0.00 0.00 -0.309 N ATOM 40 H LIG 1 -0.183 0.008 1.609 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 0.194 0.099 4.753 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -1.868 -0.331 2.808 0.00 0.00 +0.132 C BRANCH 42 43 ATOM 43 C LIG 1 -2.492 -1.244 1.753 0.00 0.00 +0.178 C BRANCH 43 44 ATOM 44 O LIG 1 -2.291 -0.660 0.459 0.00 0.00 -0.376 OA BRANCH 44 45 ATOM 45 C LIG 1 -2.309 -1.643 -0.585 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 -2.560 -0.953 -1.930 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 -3.959 -0.728 -2.142 0.00 0.00 -0.376 OA BRANCH 47 48 ATOM 48 C LIG 1 -4.644 -1.871 -2.659 0.00 0.00 +0.178 C BRANCH 48 49 ATOM 49 C LIG 1 -5.996 -2.029 -1.964 0.00 0.00 +0.132 C BRANCH 49 50 ATOM 50 N LIG 1 -6.859 -0.875 -2.126 0.00 0.00 -0.309 N ATOM 51 H LIG 1 -6.765 -0.343 -2.981 0.00 0.00 +0.149 HD ATOM 52 C LIG 1 -8.023 -0.780 -1.390 0.00 0.00 +0.244 C ATOM 53 O LIG 1 -8.343 -1.609 -0.545 0.00 0.00 -0.270 OA BRANCH 52 54 ATOM 54 C LIG 1 -8.935 0.353 -1.707 0.00 0.00 +0.041 A ATOM 55 C LIG 1 -10.268 0.251 -1.299 0.00 0.00 +0.056 A ATOM 56 C LIG 1 -11.165 1.277 -1.575 0.00 0.00 +0.122 A ATOM 57 N LIG 1 -10.758 2.363 -2.268 0.00 0.00 -0.240 NA ATOM 58 C LIG 1 -9.460 2.462 -2.629 0.00 0.00 +0.113 A ATOM 59 C LIG 1 -8.510 1.498 -2.368 0.00 0.00 +0.033 A BRANCH 56 60 ATOM 60 N LIG 1 -12.493 1.193 -1.190 0.00 0.00 -0.314 N ATOM 61 C LIG 1 -12.839 0.571 0.087 0.00 0.00 +0.122 C ATOM 62 C LIG 1 -14.360 0.845 0.229 0.00 0.00 +0.064 C ATOM 63 C LIG 1 -14.713 0.833 1.711 0.00 0.00 +0.227 C ATOM 64 O LIG 1 -13.956 0.369 2.567 0.00 0.00 -0.275 OA ATOM 65 N LIG 1 -15.908 1.385 2.111 0.00 0.00 -0.256 N ATOM 66 H LIG 1 -15.939 1.441 3.123 0.00 0.00 +0.157 HD ATOM 67 C LIG 1 -17.174 1.071 1.684 0.00 0.00 +0.219 C ATOM 68 O LIG 1 -18.104 1.112 2.490 0.00 0.00 -0.275 OA ATOM 69 C LIG 1 -17.396 0.668 0.252 0.00 0.00 +0.096 C ATOM 70 C LIG 1 -16.558 -0.534 -0.136 0.00 0.00 +0.010 C ATOM 71 C LIG 1 -15.153 -0.181 -0.613 0.00 0.00 +0.018 C ATOM 72 C LIG 1 -14.428 2.276 -0.348 0.00 0.00 +0.036 C ATOM 73 C LIG 1 -13.357 2.342 -1.444 0.00 0.00 +0.107 C ENDBRANCH 56 60 ENDBRANCH 52 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 4 38 TORSDOF 20