REMARK Name = BDB047233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.132 -1.516 -1.421 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.819 -1.388 -0.546 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.627 -2.780 0.128 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.828 -3.160 1.002 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.147 -3.122 0.237 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.290 -1.885 -0.542 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -4.286 -0.938 -0.321 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.281 0.205 -0.763 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.458 -1.053 -1.399 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.714 -0.959 -0.798 0.00 0.00 -0.298 N ATOM 11 C LIG 1 2.886 -0.774 -1.657 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.555 0.567 -1.392 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.921 0.688 0.090 0.00 0.00 +0.176 C ATOM 14 C LIG 1 2.670 0.500 0.950 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.992 -0.831 0.636 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.351 -0.882 -2.621 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 4.446 2.005 0.324 0.00 0.00 -0.489 OA BRANCH 17 18 ATOM 18 C LIG 1 5.767 1.980 0.680 0.00 0.00 +0.121 A ATOM 19 C LIG 1 6.692 2.542 -0.197 0.00 0.00 +0.046 A ATOM 20 C LIG 1 8.047 2.563 0.143 0.00 0.00 +0.007 A ATOM 21 C LIG 1 8.477 2.048 1.374 0.00 0.00 -0.050 A ATOM 22 C LIG 1 9.936 2.043 1.723 0.00 0.00 +0.044 C ATOM 23 C LIG 1 7.535 1.495 2.250 0.00 0.00 +0.007 A ATOM 24 C LIG 1 6.180 1.474 1.911 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 -5.474 -1.327 0.448 0.00 0.00 +0.067 A ATOM 26 C LIG 1 -5.764 -0.783 1.701 0.00 0.00 +0.070 A ATOM 27 C LIG 1 -6.957 -1.177 2.327 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -7.785 -2.086 1.685 0.00 0.00 +0.111 A ATOM 29 N LIG 1 -7.512 -2.624 0.478 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 -6.370 -2.219 -0.125 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 -4.828 0.181 2.372 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -5.145 0.373 3.688 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -4.823 1.420 1.821 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -3.542 -0.261 2.388 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 -2.041 -2.527 -2.607 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 -4.186 -1.878 -3.850 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -2.673 -2.013 -3.908 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 -1.038 -0.457 0.531 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 -1.058 0.897 0.369 0.00 0.00 +0.122 A ATOM 40 C LIG 1 -0.981 1.611 -0.823 0.00 0.00 +0.046 A ATOM 41 C LIG 1 -0.990 3.014 -0.811 0.00 0.00 +0.016 A ATOM 42 C LIG 1 -1.087 3.725 0.393 0.00 0.00 +0.055 A ATOM 43 C LIG 1 -1.168 3.003 1.589 0.00 0.00 +0.016 A ATOM 44 C LIG 1 -1.159 1.606 1.572 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 -1.065 5.232 0.413 0.00 0.00 +0.417 C ATOM 46 F LIG 1 0.153 5.722 0.775 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -1.957 5.764 1.296 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -1.352 5.800 -0.792 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10