REMARK Name = BDB029321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.668 0.202 -1.263 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.919 1.375 -1.518 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.517 1.401 -1.383 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.891 0.221 -0.989 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.558 -0.059 -0.761 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.582 -1.459 -0.361 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.709 -2.001 -0.342 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.105 -3.119 -0.068 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.630 -0.928 -0.740 0.00 0.00 +0.043 A ATOM 10 C LIG 1 3.006 -0.970 -0.866 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.792 -2.140 -0.048 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.029 -1.467 -0.098 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.268 -2.089 0.194 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.208 -3.442 0.572 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.000 -4.133 0.630 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.804 -3.486 0.319 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.691 -1.277 0.138 0.00 0.00 +0.005 C ATOM 18 C LIG 1 -5.851 -0.261 -1.063 0.00 0.00 +0.030 C ATOM 19 C LIG 1 -6.431 -1.431 -1.897 0.00 0.00 +0.093 C ATOM 20 C LIG 1 -6.882 -2.058 -0.556 0.00 0.00 +0.030 C BRANCH 19 21 ATOM 21 C LIG 1 -7.480 -1.075 -2.826 0.00 0.00 +0.066 C ATOM 22 N LIG 1 -8.301 -0.777 -3.589 0.00 0.00 -0.196 NA ENDBRANCH 19 21 BRANCH 17 23 ATOM 23 C LIG 1 -5.943 -0.725 1.557 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -7.166 0.107 1.726 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -7.193 1.472 1.857 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.078 2.379 1.858 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -8.502 1.815 1.995 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -9.242 0.734 1.965 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -8.403 -0.341 1.808 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 0.717 2.646 -1.650 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.469 3.724 -1.998 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -0.186 2.471 -2.654 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.013 3.029 -0.565 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 5.178 0.204 -1.411 0.00 0.00 +0.119 C BRANCH 34 40 ATOM 35 C LIG 1 9.927 2.230 0.817 0.00 0.00 +0.038 C ATOM 36 C LIG 1 8.758 1.257 0.955 0.00 0.00 +0.116 C ATOM 37 O LIG 1 7.747 1.946 1.687 0.00 0.00 -0.376 OA ATOM 38 C LIG 1 6.607 1.150 2.011 0.00 0.00 +0.175 C ATOM 39 C LIG 1 5.646 1.068 0.818 0.00 0.00 +0.113 C ATOM 40 N LIG 1 5.884 -0.029 -0.139 0.00 0.00 -0.296 NA ATOM 41 C LIG 1 7.295 -0.364 -0.363 0.00 0.00 +0.087 C ATOM 42 C LIG 1 8.290 0.799 -0.432 0.00 0.00 +0.046 C ENDBRANCH 34 40 ENDBRANCH 1 34 TORSDOF 8