REMARK Name = BDB008782 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.821 -0.837 -0.469 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.724 -0.424 0.275 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.323 -1.286 0.011 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.224 -2.220 -0.851 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.434 -3.281 -1.333 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.690 -3.356 -0.876 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.309 -2.486 -0.042 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.651 -1.407 0.418 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.524 -1.935 -1.139 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.564 -0.448 -0.275 0.00 0.00 -0.026 A ATOM 11 C LIG 1 4.284 -1.017 -0.276 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.149 -0.223 -0.473 0.00 0.00 +0.036 A ATOM 13 C LIG 1 3.359 1.131 -0.704 0.00 0.00 +0.122 A ATOM 14 N LIG 1 4.574 1.728 -0.695 0.00 0.00 -0.262 NA ATOM 15 C LIG 1 5.643 0.926 -0.484 0.00 0.00 +0.114 A BRANCH 10 17 ATOM 16 C LIG 1 7.554 -0.899 1.199 0.00 0.00 +0.012 C ATOM 17 C LIG 1 6.790 -1.309 -0.062 0.00 0.00 +0.014 C ATOM 18 C LIG 1 7.709 -1.290 -1.286 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 -2.490 -4.539 -1.354 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -2.116 -5.420 -2.112 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -3.749 -4.577 -0.857 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -4.129 -5.389 -1.251 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.269 -0.494 1.257 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.922 0.447 1.116 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.724 -0.491 1.476 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.214 -1.747 2.190 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.514 -0.111 0.219 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.977 -1.154 -0.841 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -6.227 -0.274 -1.050 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -6.023 0.228 0.394 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 0.728 0.619 1.293 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.073 1.919 0.871 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.134 2.896 1.859 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.740 4.117 1.550 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.157 4.393 0.242 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.938 3.429 -0.751 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.331 2.208 -0.441 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.792 5.720 -0.099 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -0.873 6.658 -0.454 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.495 6.255 0.938 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.669 5.639 -1.138 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 10