REMARK Name = BDB043659 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.493 -1.500 -0.210 0.00 0.00 +0.147 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -2.654 2.966 -1.925 0.00 0.00 +0.086 A ATOM 3 C LIG 1 -2.401 1.555 -1.958 0.00 0.00 +0.183 A ATOM 4 N LIG 1 -2.053 0.919 -0.802 0.00 0.00 -0.282 N ATOM 5 C LIG 1 -1.887 -0.400 -1.157 0.00 0.00 +0.150 A ATOM 6 N LIG 1 -2.108 -0.520 -2.457 0.00 0.00 -0.133 NA ATOM 7 C LIG 1 -1.934 1.632 0.377 0.00 0.00 +0.123 A ATOM 8 C LIG 1 -2.188 2.959 0.358 0.00 0.00 +0.089 A ATOM 9 N LIG 1 -2.442 0.716 -2.963 0.00 0.00 -0.128 NA ATOM 10 N LIG 1 -2.558 3.636 -0.805 0.00 0.00 -0.246 NA BRANCH 8 11 ATOM 11 C LIG 1 -2.035 3.772 1.588 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.324 3.294 2.866 0.00 0.00 +0.120 A ATOM 13 N LIG 1 -2.188 4.008 4.011 0.00 0.00 -0.263 NA ATOM 14 C LIG 1 -1.766 5.282 3.881 0.00 0.00 +0.111 A ATOM 15 C LIG 1 -1.476 5.872 2.664 0.00 0.00 +0.020 A ATOM 16 C LIG 1 -1.617 5.106 1.508 0.00 0.00 +0.013 A ENDBRANCH 8 11 BRANCH 2 17 ATOM 17 C LIG 1 -3.055 3.677 -3.195 0.00 0.00 +0.059 C BRANCH 17 19 ATOM 18 C LIG 1 -4.977 4.224 -4.727 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -4.551 3.514 -3.452 0.00 0.00 +0.003 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 C LIG 1 0.036 -1.434 -0.059 0.00 0.00 +0.224 C ATOM 21 N LIG 1 0.688 -2.614 0.227 0.00 0.00 -0.305 N ATOM 22 H LIG 1 0.182 -3.281 0.797 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 0.657 -0.370 -0.084 0.00 0.00 -0.275 OA BRANCH 21 24 ATOM 24 C LIG 1 2.142 -2.618 0.429 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 C LIG 1 2.391 -2.116 1.858 0.00 0.00 +0.231 C ATOM 26 O LIG 1 1.548 -2.305 2.747 0.00 0.00 -0.289 OA BRANCH 25 27 ATOM 27 C LIG 1 3.717 -1.415 2.120 0.00 0.00 +0.381 C ATOM 28 F LIG 1 4.760 -2.207 1.717 0.00 0.00 -0.187 F ATOM 29 F LIG 1 3.915 -1.254 3.472 0.00 0.00 -0.187 F BRANCH 27 30 ATOM 30 C LIG 1 3.763 -0.050 1.413 0.00 0.00 +0.290 C ATOM 31 N LIG 1 3.547 1.044 2.236 0.00 0.00 -0.310 N ATOM 32 H LIG 1 3.250 0.868 3.191 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 3.975 0.057 0.206 0.00 0.00 -0.269 OA BRANCH 31 34 ATOM 34 C LIG 1 3.369 2.377 1.693 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 3.777 3.440 2.711 0.00 0.00 +0.022 C BRANCH 35 36 ATOM 36 C LIG 1 3.715 4.870 2.149 0.00 0.00 -0.016 C ATOM 37 C LIG 1 2.283 5.306 1.833 0.00 0.00 +0.007 C ATOM 38 C LIG 1 4.349 5.851 3.137 0.00 0.00 +0.007 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 39 ATOM 39 C LIG 1 2.716 -4.033 0.251 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 2.920 -4.448 -1.225 0.00 0.00 -0.009 C ATOM 41 C LIG 1 3.673 -5.795 -1.317 0.00 0.00 +0.003 C ATOM 42 C LIG 1 2.736 -6.971 -1.561 0.00 0.00 +0.000 C ATOM 43 C LIG 1 1.961 -6.818 -2.871 0.00 0.00 +0.000 C ATOM 44 C LIG 1 1.704 -5.362 -3.256 0.00 0.00 +0.000 C ATOM 45 C LIG 1 1.603 -4.468 -2.025 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 24 39 ENDBRANCH 21 24 ENDBRANCH 1 20 BRANCH 1 46 ATOM 46 C LIG 1 -2.028 -2.861 -0.704 0.00 0.00 +0.057 C BRANCH 46 47 ATOM 47 C LIG 1 -3.518 -3.007 -0.515 0.00 0.00 -0.028 A ATOM 48 C LIG 1 -4.410 -2.753 -1.553 0.00 0.00 +0.114 A ATOM 49 N LIG 1 -5.753 -2.864 -1.439 0.00 0.00 -0.263 NA ATOM 50 C LIG 1 -6.235 -3.244 -0.238 0.00 0.00 +0.111 A ATOM 51 C LIG 1 -5.436 -3.514 0.859 0.00 0.00 +0.020 A ATOM 52 C LIG 1 -4.058 -3.391 0.717 0.00 0.00 +0.006 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 16