REMARK Name = BDB017772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.137 2.677 -1.867 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -0.922 2.522 -0.980 0.00 0.00 -0.010 A ATOM 3 C LIG 1 -1.416 3.838 -0.685 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.703 4.736 -1.481 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.925 6.116 -1.449 0.00 0.00 +0.064 A ATOM 6 C LIG 1 -1.903 6.585 -0.572 0.00 0.00 +0.125 A ATOM 7 C LIG 1 -2.645 5.725 0.227 0.00 0.00 +0.039 A ATOM 8 F LIG 1 -2.127 7.905 -0.496 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -2.415 4.347 0.176 0.00 0.00 +0.013 A ATOM 10 N LIG 1 0.161 3.995 -2.248 0.00 0.00 -0.351 N ATOM 11 H LIG 1 0.761 4.390 -2.960 0.00 0.00 +0.166 HD ENDROOT BRANCH 1 21 ATOM 12 N LIG 1 2.399 1.801 -2.526 0.00 0.00 -0.321 N ATOM 13 C LIG 1 2.874 0.658 -3.127 0.00 0.00 +0.069 A ATOM 14 C LIG 1 1.732 -0.116 -3.326 0.00 0.00 +0.092 A ATOM 15 C LIG 1 1.845 -1.384 -3.910 0.00 0.00 +0.068 A ATOM 16 C LIG 1 3.115 -1.825 -4.274 0.00 0.00 +0.126 A ATOM 17 C LIG 1 4.251 -1.050 -4.068 0.00 0.00 +0.040 A ATOM 18 F LIG 1 3.252 -3.034 -4.841 0.00 0.00 -0.205 F ATOM 19 N LIG 1 0.607 0.539 -2.883 0.00 0.00 -0.226 NA ATOM 20 C LIG 1 4.156 0.219 -3.488 0.00 0.00 +0.031 A ATOM 21 C LIG 1 1.028 1.696 -2.418 0.00 0.00 +0.159 A BRANCH 12 22 ATOM 22 C LIG 1 3.218 2.913 -2.073 0.00 0.00 +0.146 C BRANCH 22 25 ATOM 23 C LIG 1 5.282 1.295 0.061 0.00 0.00 +0.236 C ATOM 24 N LIG 1 4.774 2.559 -0.150 0.00 0.00 -0.292 N ATOM 25 C LIG 1 3.410 2.959 -0.536 0.00 0.00 +0.099 C ATOM 26 C LIG 1 3.366 4.404 -0.010 0.00 0.00 +0.063 C ATOM 27 C LIG 1 4.758 4.921 -0.356 0.00 0.00 +0.185 C ATOM 28 F LIG 1 4.772 5.224 -1.686 0.00 0.00 -0.244 F ATOM 29 C LIG 1 5.667 3.722 -0.110 0.00 0.00 +0.145 C ATOM 30 O LIG 1 6.506 1.123 0.132 0.00 0.00 -0.274 OA BRANCH 23 31 ATOM 31 C LIG 1 4.303 0.122 0.300 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 N LIG 1 5.042 -1.115 0.101 0.00 0.00 -0.303 N ATOM 33 H LIG 1 6.030 -1.118 0.348 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 4.479 -2.260 -0.408 0.00 0.00 +0.230 C ATOM 35 O LIG 1 3.292 -2.345 -0.720 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 5.478 -3.432 -0.512 0.00 0.00 +0.137 C ATOM 37 C LIG 1 4.955 -4.548 -1.412 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 5.899 -3.892 0.837 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 6.565 -4.660 0.717 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 4.784 -4.374 1.650 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 3.647 0.186 1.687 0.00 0.00 +0.031 C BRANCH 41 43 ATOM 42 C LIG 1 5.544 -0.629 3.240 0.00 0.00 +0.004 C ATOM 43 C LIG 1 4.561 0.481 2.893 0.00 0.00 -0.001 C ENDBRANCH 41 43 ENDBRANCH 31 41 ENDBRANCH 23 31 ENDBRANCH 22 25 ENDBRANCH 12 22 ENDBRANCH 1 21 BRANCH 2 44 ATOM 44 C LIG 1 -1.470 1.240 -0.409 0.00 0.00 +0.060 C BRANCH 44 45 ATOM 45 C LIG 1 -2.255 0.363 -1.418 0.00 0.00 +0.083 C ATOM 46 N LIG 1 -3.301 -0.505 -0.821 0.00 0.00 -0.294 N ATOM 47 C LIG 1 -3.027 -1.348 0.236 0.00 0.00 +0.236 C ATOM 48 O LIG 1 -1.880 -1.388 0.704 0.00 0.00 -0.274 OA ATOM 49 C LIG 1 -4.521 -0.427 -1.626 0.00 0.00 +0.145 C ATOM 50 C LIG 1 -4.091 0.230 -2.928 0.00 0.00 +0.185 C ATOM 51 F LIG 1 -5.121 0.890 -3.499 0.00 0.00 -0.244 F ATOM 52 C LIG 1 -3.027 1.191 -2.459 0.00 0.00 +0.061 C BRANCH 47 53 ATOM 53 C LIG 1 -4.127 -2.138 1.024 0.00 0.00 +0.162 C BRANCH 53 54 ATOM 54 C LIG 1 -5.332 -2.806 0.320 0.00 0.00 +0.018 C ATOM 55 C LIG 1 -6.295 -3.523 1.298 0.00 0.00 +0.006 C ATOM 56 C LIG 1 -5.710 -4.800 1.904 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -5.278 -5.774 0.817 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -4.307 -5.130 -0.167 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -4.871 -3.826 -0.748 0.00 0.00 +0.006 C ENDBRANCH 53 54 BRANCH 53 60 ATOM 60 N LIG 1 -4.450 -1.356 2.220 0.00 0.00 -0.302 N ATOM 61 H LIG 1 -3.807 -1.469 3.000 0.00 0.00 +0.150 HD ATOM 62 C LIG 1 -5.251 -0.231 2.203 0.00 0.00 +0.230 C ATOM 63 O LIG 1 -5.868 0.129 1.206 0.00 0.00 -0.274 OA BRANCH 62 64 ATOM 64 C LIG 1 -5.258 0.550 3.530 0.00 0.00 +0.137 C ATOM 65 C LIG 1 -6.564 1.335 3.648 0.00 0.00 +0.034 C BRANCH 64 66 ATOM 66 N LIG 1 -4.144 1.522 3.591 0.00 0.00 -0.309 NA ATOM 67 H LIG 1 -4.130 2.055 2.722 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 -2.841 0.939 3.837 0.00 0.00 +0.101 C ENDBRANCH 64 66 ENDBRANCH 62 64 ENDBRANCH 53 60 ENDBRANCH 47 53 ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 16