REMARK Name = BDB054833 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.870 -1.338 0.274 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.130 -2.491 0.387 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.263 -2.515 -0.051 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -1.670 -3.992 0.001 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.343 -4.742 -0.004 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.584 -3.816 0.767 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.396 -0.325 -0.256 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.160 -1.702 0.904 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -3.323 -1.238 0.315 0.00 0.00 -0.313 N ATOM 10 H LIG 1 -3.290 -1.104 -0.691 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.907 -1.545 2.097 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -4.203 -0.346 1.061 0.00 0.00 +0.117 C BRANCH 12 13 ATOM 13 C LIG 1 -5.535 -0.058 0.325 0.00 0.00 +0.066 C BRANCH 13 14 ATOM 14 C LIG 1 -5.387 0.578 -1.058 0.00 0.00 -0.038 A ATOM 15 C LIG 1 -6.340 0.280 -2.049 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.245 0.835 -3.326 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.201 1.702 -3.633 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.255 2.020 -2.661 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.349 1.467 -1.382 0.00 0.00 +0.004 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 -6.492 0.727 1.216 0.00 0.00 -0.038 A ATOM 21 C LIG 1 -6.186 2.021 1.666 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.075 2.719 2.486 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.281 2.136 2.865 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.601 0.854 2.424 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.714 0.154 1.605 0.00 0.00 +0.004 A ENDBRANCH 13 20 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 26 ATOM 26 C LIG 1 2.297 -1.316 0.870 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 N LIG 1 2.976 -0.148 0.305 0.00 0.00 -0.302 N ATOM 28 H LIG 1 2.366 0.634 0.089 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.213 -0.229 -0.287 0.00 0.00 +0.230 C ATOM 30 O LIG 1 4.911 -1.242 -0.225 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 4.716 1.080 -0.954 0.00 0.00 +0.137 C ATOM 32 C LIG 1 3.732 1.598 -1.999 0.00 0.00 +0.034 C BRANCH 31 33 ATOM 33 N LIG 1 6.013 0.800 -1.620 0.00 0.00 -0.303 NA ATOM 34 H LIG 1 6.428 0.010 -1.107 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 6.931 1.949 -1.513 0.00 0.00 +0.115 C BRANCH 35 36 ATOM 36 C LIG 1 8.144 1.758 -2.445 0.00 0.00 +0.154 C BRANCH 36 37 ATOM 37 O LIG 1 8.754 0.486 -2.209 0.00 0.00 -0.388 OA ATOM 38 H LIG 1 8.047 -0.166 -2.373 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 9.185 2.862 -2.242 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 8.672 4.140 -2.601 0.00 0.00 -0.392 OA ATOM 41 H LIG 1 8.595 4.154 -3.571 0.00 0.00 +0.210 HD ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 43 ATOM 42 C LIG 1 1.654 -0.003 2.982 0.00 0.00 +0.009 C ATOM 43 C LIG 1 2.272 -1.286 2.415 0.00 0.00 +0.012 C ATOM 44 C LIG 1 3.674 -1.488 2.997 0.00 0.00 +0.009 C ENDBRANCH 26 43 ENDBRANCH 1 26 TORSDOF 15