REMARK Name = BDB013256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.341 3.618 -0.381 0.00 0.00 +0.136 A ATOM 2 C LIG 1 1.452 3.355 1.001 0.00 0.00 +0.026 A ATOM 3 C LIG 1 2.472 2.478 1.468 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.523 2.244 2.871 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.628 2.837 3.765 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.647 3.691 3.292 0.00 0.00 +0.001 A ATOM 7 C LIG 1 3.378 1.900 0.516 0.00 0.00 +0.043 A ATOM 8 C LIG 1 3.221 2.181 -0.846 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.562 3.946 1.926 0.00 0.00 +0.012 A ATOM 10 C LIG 1 2.222 3.039 -1.292 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 4.420 1.042 0.967 0.00 0.00 -0.269 N ATOM 12 H LIG 1 4.479 0.895 1.958 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 5.498 0.545 0.246 0.00 0.00 +0.308 C ATOM 14 N LIG 1 6.242 -0.316 1.039 0.00 0.00 -0.266 N ATOM 15 H LIG 1 5.811 -0.643 1.893 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 5.764 0.828 -0.915 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 7.442 -0.994 0.711 0.00 0.00 +0.078 A ATOM 18 C LIG 1 7.926 -1.926 1.646 0.00 0.00 +0.153 A ATOM 19 C LIG 1 9.055 -2.703 1.355 0.00 0.00 +0.080 A ATOM 20 C LIG 1 9.757 -2.471 0.159 0.00 0.00 +0.021 A ATOM 21 C LIG 1 9.335 -1.506 -0.771 0.00 0.00 -0.039 A ATOM 22 C LIG 1 8.160 -0.782 -0.470 0.00 0.00 +0.031 A BRANCH 19 23 ATOM 23 C LIG 1 9.568 -3.788 2.236 0.00 0.00 +0.245 C ATOM 24 O LIG 1 10.736 -4.156 2.188 0.00 0.00 -0.270 OA ATOM 25 N LIG 1 8.684 -4.392 3.083 0.00 0.00 -0.325 N ATOM 26 H LIG 1 9.012 -5.174 3.634 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 7.698 -4.159 3.092 0.00 0.00 +0.145 HD ENDBRANCH 19 23 BRANCH 21 28 ATOM 28 C LIG 1 10.094 -1.232 -2.084 0.00 0.00 -0.013 C ATOM 29 C LIG 1 10.580 0.233 -2.102 0.00 0.00 +0.015 C ATOM 30 C LIG 1 11.338 -2.127 -2.286 0.00 0.00 +0.015 C ATOM 31 C LIG 1 9.159 -1.473 -3.290 0.00 0.00 +0.015 C ENDBRANCH 21 28 BRANCH 18 32 ATOM 32 O LIG 1 7.233 -2.059 2.832 0.00 0.00 -0.492 OA ATOM 33 C LIG 1 7.882 -1.292 3.856 0.00 0.00 +0.277 C ENDBRANCH 18 32 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 34 ATOM 34 O LIG 1 0.393 4.534 -0.805 0.00 0.00 -0.455 OA BRANCH 34 39 ATOM 35 C LIG 1 -2.014 2.816 -2.965 0.00 0.00 +0.126 A ATOM 36 N LIG 1 -1.927 3.551 -4.096 0.00 0.00 -0.240 NA ATOM 37 C LIG 1 -1.093 4.616 -4.097 0.00 0.00 +0.116 A ATOM 38 C LIG 1 -0.309 4.977 -3.021 0.00 0.00 +0.066 A ATOM 39 C LIG 1 -0.370 4.175 -1.891 0.00 0.00 +0.133 A ATOM 40 C LIG 1 -1.237 3.087 -1.846 0.00 0.00 +0.090 A BRANCH 35 41 ATOM 41 N LIG 1 -2.909 1.737 -3.005 0.00 0.00 -0.299 N ATOM 42 H LIG 1 -3.301 1.754 -3.946 0.00 0.00 +0.154 HD BRANCH 41 47 ATOM 43 C LIG 1 -5.576 -0.261 -1.345 0.00 0.00 +0.134 A ATOM 44 C LIG 1 -5.991 0.607 -0.318 0.00 0.00 +0.078 A ATOM 45 C LIG 1 -5.336 1.838 -0.158 0.00 0.00 +0.018 A ATOM 46 C LIG 1 -4.306 2.224 -1.022 0.00 0.00 +0.024 A ATOM 47 C LIG 1 -3.906 1.387 -2.065 0.00 0.00 +0.036 A ATOM 48 C LIG 1 -4.554 0.150 -2.217 0.00 0.00 +0.069 A BRANCH 44 49 ATOM 49 C LIG 1 -7.100 0.314 0.648 0.00 0.00 +0.248 C ATOM 50 N LIG 1 -8.014 -0.647 0.280 0.00 0.00 -0.310 N ATOM 51 H LIG 1 -7.751 -1.244 -0.499 0.00 0.00 +0.149 HD ATOM 52 O LIG 1 -7.178 0.939 1.702 0.00 0.00 -0.270 OA BRANCH 50 53 ATOM 53 C LIG 1 -9.030 -1.130 1.199 0.00 0.00 +0.120 C BRANCH 53 54 ATOM 54 C LIG 1 -10.269 -1.653 0.449 0.00 0.00 +0.103 C BRANCH 54 55 ATOM 55 N LIG 1 -11.280 -2.279 1.320 0.00 0.00 -0.297 NA ATOM 56 C LIG 1 -11.827 -1.319 2.307 0.00 0.00 +0.112 C ATOM 57 C LIG 1 -13.217 -1.738 2.813 0.00 0.00 +0.175 C ATOM 58 O LIG 1 -14.205 -1.775 1.771 0.00 0.00 -0.377 OA ATOM 59 C LIG 1 -13.645 -2.030 0.477 0.00 0.00 +0.175 C ATOM 60 C LIG 1 -12.374 -2.892 0.534 0.00 0.00 +0.112 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 50 53 ENDBRANCH 44 49 BRANCH 43 62 ATOM 61 C LIG 1 -5.458 -2.523 -2.069 0.00 0.00 +0.277 C ATOM 62 O LIG 1 -6.213 -1.472 -1.469 0.00 0.00 -0.494 OA ENDBRANCH 43 62 ENDBRANCH 41 47 ENDBRANCH 35 41 ENDBRANCH 34 39 ENDBRANCH 1 34 TORSDOF 14