REMARK Name = BDB008335 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.016 0.229 -0.498 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -0.383 0.688 0.748 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.158 -0.512 1.527 0.00 0.00 +0.024 C ATOM 4 C LIG 1 1.082 -1.432 0.705 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.514 -1.697 -0.703 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.072 -0.459 -1.385 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.296 -1.488 -1.119 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -5.200 -0.617 -0.491 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -4.672 0.511 0.151 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -3.295 0.770 0.144 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -2.376 -0.078 -0.488 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -2.919 -1.197 -1.138 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -6.698 -0.913 -0.490 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -7.090 -1.713 0.704 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -7.481 -0.895 1.885 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -7.808 -1.737 3.124 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -8.596 0.170 1.652 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -8.423 0.823 0.327 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -9.037 1.976 -0.229 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -8.500 2.147 -1.508 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -8.876 3.201 -2.349 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -9.832 4.102 -1.871 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -10.388 3.955 -0.602 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -7.596 1.127 -1.716 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.037 1.013 -2.551 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -9.999 2.898 0.229 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -7.559 0.311 -0.618 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -7.965 -2.849 0.352 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -9.402 -2.601 -0.131 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -10.212 -2.328 0.922 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -9.882 -3.753 -0.679 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -4.020 -3.757 -1.715 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -4.827 -2.583 -1.758 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 2.564 -0.981 0.708 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.791 0.322 0.077 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.622 0.225 -1.148 0.00 0.00 +0.103 C ATOM 37 C LIG 1 5.129 -0.057 -0.922 0.00 0.00 +0.120 C ATOM 38 N LIG 1 5.707 0.903 0.044 0.00 0.00 -0.327 N ATOM 39 C LIG 1 4.934 1.001 1.297 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.443 1.287 0.995 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 7.106 0.847 0.132 0.00 0.00 +0.030 A ATOM 42 C LIG 1 7.798 0.531 1.307 0.00 0.00 +0.023 A ATOM 43 C LIG 1 9.199 0.492 1.347 0.00 0.00 +0.006 A ATOM 44 C LIG 1 9.960 0.783 0.209 0.00 0.00 -0.035 A ATOM 45 C LIG 1 9.281 1.127 -0.964 0.00 0.00 +0.006 A ATOM 46 C LIG 1 7.881 1.154 -0.997 0.00 0.00 +0.023 A BRANCH 44 47 ATOM 47 C LIG 1 11.476 0.739 0.279 0.00 0.00 +0.106 C ATOM 48 C LIG 1 12.120 2.119 0.152 0.00 0.00 +0.227 C ATOM 49 O LIG 1 11.618 3.154 0.586 0.00 0.00 -0.275 OA ATOM 50 N LIG 1 13.377 2.154 -0.406 0.00 0.00 -0.256 N ATOM 51 H LIG 1 13.814 3.065 -0.434 0.00 0.00 +0.157 HD ATOM 52 C LIG 1 14.185 1.093 -0.728 0.00 0.00 +0.219 C ATOM 53 O LIG 1 15.363 1.262 -1.028 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 13.572 -0.281 -0.613 0.00 0.00 +0.097 C ATOM 55 C LIG 1 12.061 -0.218 -0.768 0.00 0.00 +0.026 C ENDBRANCH 44 47 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 9