REMARK Name = BDB037674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.156 0.363 1.153 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.463 -0.926 0.692 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.686 -1.304 0.173 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.638 -2.722 0.047 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -0.466 -3.177 0.533 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -2.758 -0.313 -0.130 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.118 1.088 -0.266 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.315 -2.075 0.678 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -1.089 1.378 0.857 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -1.063 2.485 1.407 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.710 -3.607 -0.472 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.475 -4.971 -0.598 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -3.558 -5.863 -1.014 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -2.877 -7.230 -1.160 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -1.448 -6.870 -1.534 0.00 0.00 +0.022 C ATOM 16 C LIG 1 -1.179 -5.626 -0.698 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -3.802 -3.146 -0.805 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -4.673 -5.948 -0.047 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -5.546 -6.063 0.711 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.819 -0.424 0.964 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -3.544 -0.303 2.338 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.571 -0.367 3.283 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -5.882 -0.549 2.865 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -6.864 -0.601 3.774 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -6.186 -0.671 1.518 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -5.161 -0.605 0.573 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 1.726 -2.227 0.607 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.532 -1.207 0.084 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.916 -1.378 -0.028 0.00 0.00 +0.123 A ATOM 30 C LIG 1 4.493 -2.576 0.390 0.00 0.00 +0.046 A ATOM 31 C LIG 1 3.691 -3.609 0.884 0.00 0.00 +0.006 A ATOM 32 C LIG 1 2.309 -3.444 0.979 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 4.572 -0.299 -0.549 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 5.948 -0.435 -0.910 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 6.864 -0.011 0.238 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 6.662 1.446 0.675 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 7.011 2.383 -0.412 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.879 3.285 -0.672 0.00 0.00 +0.105 C BRANCH 37 39 ATOM 39 C LIG 1 8.185 3.199 -0.024 0.00 0.00 +0.108 C ATOM 40 C LIG 1 9.488 2.382 -0.093 0.00 0.00 +0.181 C ATOM 41 O LIG 1 10.112 3.408 -0.916 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 8.790 3.924 -1.242 0.00 0.00 +0.181 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 43 ATOM 43 N LIG 1 -3.091 2.179 -0.317 0.00 0.00 -0.299 N ATOM 44 H LIG 1 -3.002 2.894 0.399 0.00 0.00 +0.150 HD ATOM 45 C LIG 1 -3.887 2.382 -1.416 0.00 0.00 +0.245 C ATOM 46 O LIG 1 -3.836 1.677 -2.416 0.00 0.00 -0.270 OA BRANCH 45 47 ATOM 47 C LIG 1 -4.812 3.544 -1.356 0.00 0.00 +0.037 A ATOM 48 C LIG 1 -5.167 4.177 -2.554 0.00 0.00 +0.025 A ATOM 49 C LIG 1 -6.046 5.272 -2.550 0.00 0.00 +0.056 A ATOM 50 C LIG 1 -6.566 5.719 -1.324 0.00 0.00 +0.012 A ATOM 51 C LIG 1 -6.226 5.078 -0.131 0.00 0.00 +0.001 A ATOM 52 C LIG 1 -5.353 3.990 -0.144 0.00 0.00 +0.013 A BRANCH 49 53 ATOM 53 C LIG 1 -6.415 5.979 -3.830 0.00 0.00 +0.417 C ATOM 54 F LIG 1 -7.757 6.179 -3.951 0.00 0.00 -0.166 F ATOM 55 F LIG 1 -6.035 5.309 -4.954 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -5.845 7.213 -3.920 0.00 0.00 -0.166 F ENDBRANCH 49 53 ENDBRANCH 45 47 ENDBRANCH 7 43 BRANCH 1 58 ATOM 57 C LIG 1 0.220 0.476 3.608 0.00 0.00 +0.025 C ATOM 58 C LIG 1 0.816 0.646 2.216 0.00 0.00 +0.112 C ENDBRANCH 1 58 TORSDOF 14