REMARK Name = BDB039978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.025 0.533 -1.271 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.004 0.338 -2.673 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.794 0.230 -3.387 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.611 0.328 -2.660 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -0.806 0.253 -3.128 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -1.582 0.424 -1.907 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.747 0.590 -0.796 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -1.008 0.768 0.380 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.636 0.523 -1.284 0.00 0.00 +0.043 A ATOM 10 C LIG 1 1.814 0.627 -0.568 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.005 0.420 -1.908 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.747 0.580 -0.726 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -5.162 0.588 -0.690 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -5.819 0.408 -1.920 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.112 0.244 -3.109 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -3.717 0.253 -3.101 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.977 0.772 0.697 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -5.419 1.826 1.699 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -6.741 2.404 1.869 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -7.183 1.748 0.658 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -6.319 -0.616 1.262 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -7.230 -1.183 0.407 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.815 -0.693 2.668 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -8.101 -0.965 3.061 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -9.245 -1.256 2.240 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.091 -0.960 4.423 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -6.875 -0.733 4.853 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.069 -0.580 3.752 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 1.771 0.018 -4.876 0.00 0.00 +0.418 C ATOM 30 F LIG 1 3.007 -0.072 -5.438 0.00 0.00 -0.166 F ATOM 31 F LIG 1 1.114 -1.123 -5.224 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.131 1.027 -5.530 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.343 0.644 -0.527 0.00 0.00 +0.119 C BRANCH 33 39 ATOM 34 C LIG 1 7.071 -0.266 0.741 0.00 0.00 +0.070 C ATOM 35 N LIG 1 7.260 -1.595 0.122 0.00 0.00 -0.311 NA ATOM 36 H LIG 1 8.148 -1.623 -0.377 0.00 0.00 +0.122 HD ATOM 37 C LIG 1 6.162 -1.919 -0.795 0.00 0.00 +0.096 C ATOM 38 C LIG 1 4.767 -1.749 -0.154 0.00 0.00 +0.100 C ATOM 39 N LIG 1 4.527 -0.427 0.460 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 5.652 -0.128 1.378 0.00 0.00 +0.103 C BRANCH 34 42 ATOM 41 C LIG 1 8.206 1.443 2.267 0.00 0.00 +0.009 C ATOM 42 C LIG 1 8.232 0.005 1.739 0.00 0.00 +0.001 C ATOM 43 C LIG 1 8.283 -0.976 2.916 0.00 0.00 +0.009 C ENDBRANCH 34 42 ENDBRANCH 33 39 ENDBRANCH 1 33 TORSDOF 8