REMARK Name = BDB031955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.192 -1.860 0.474 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -0.248 -0.971 0.711 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.240 -1.898 -0.417 0.00 0.00 +0.247 C ATOM 4 O LIG 1 1.839 -2.933 -0.692 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.661 -0.614 -1.030 0.00 0.00 +0.072 A ATOM 6 C LIG 1 0.779 0.447 -1.224 0.00 0.00 +0.135 A ATOM 7 F LIG 1 -0.511 0.352 -0.872 0.00 0.00 -0.205 F ATOM 8 C LIG 1 1.209 1.630 -1.820 0.00 0.00 +0.039 A ATOM 9 C LIG 1 2.536 1.763 -2.232 0.00 0.00 +0.007 A ATOM 10 C LIG 1 3.447 0.713 -2.042 0.00 0.00 -0.041 A ATOM 11 C LIG 1 2.991 -0.482 -1.458 0.00 0.00 +0.020 A BRANCH 10 12 ATOM 12 C LIG 1 4.878 0.851 -2.515 0.00 0.00 +0.093 C BRANCH 12 13 ATOM 13 C LIG 1 5.909 0.432 -1.475 0.00 0.00 +0.074 A ATOM 14 C LIG 1 6.225 1.329 -0.333 0.00 0.00 +0.011 A ATOM 15 C LIG 1 7.161 0.872 0.593 0.00 0.00 +0.050 A ATOM 16 C LIG 1 7.513 1.655 1.700 0.00 0.00 +0.014 A ATOM 17 C LIG 1 6.922 2.905 1.880 0.00 0.00 +0.001 A ATOM 18 C LIG 1 5.987 3.369 0.956 0.00 0.00 +0.001 A ATOM 19 C LIG 1 7.785 -0.446 0.395 0.00 0.00 +0.272 A ATOM 20 O LIG 1 8.612 -0.887 1.185 0.00 0.00 -0.266 OA ATOM 21 N LIG 1 7.388 -1.140 -0.721 0.00 0.00 -0.242 N ATOM 22 H LIG 1 7.801 -2.056 -0.871 0.00 0.00 +0.192 HD ATOM 23 C LIG 1 5.637 2.586 -0.149 0.00 0.00 +0.010 A ATOM 24 N LIG 1 6.473 -0.729 -1.638 0.00 0.00 -0.175 NA ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 3 5 BRANCH 1 25 ATOM 25 C LIG 1 -0.289 -3.071 1.109 0.00 0.00 +0.123 C BRANCH 25 26 ATOM 26 C LIG 1 -1.433 -2.836 2.104 0.00 0.00 +0.129 C BRANCH 26 29 ATOM 27 C LIG 1 -4.557 -3.596 2.146 0.00 0.00 +0.041 C ATOM 28 C LIG 1 -3.765 -2.934 1.019 0.00 0.00 +0.110 C ATOM 29 N LIG 1 -2.615 -2.207 1.514 0.00 0.00 -0.270 N ATOM 30 C LIG 1 -2.712 -0.844 1.276 0.00 0.00 +0.316 C ATOM 31 O LIG 1 -1.826 -0.068 1.609 0.00 0.00 -0.252 OA ATOM 32 N LIG 1 -3.910 -0.581 0.644 0.00 0.00 -0.192 N ATOM 33 C LIG 1 -4.588 -1.769 0.444 0.00 0.00 +0.251 C ATOM 34 O LIG 1 -5.667 -1.945 -0.111 0.00 0.00 -0.272 OA ATOM 35 C LIG 1 -3.424 -3.917 -0.097 0.00 0.00 +0.041 C BRANCH 32 36 ATOM 36 C LIG 1 -4.362 0.713 0.231 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -5.685 0.937 -0.192 0.00 0.00 +0.037 A ATOM 38 C LIG 1 -6.148 2.208 -0.607 0.00 0.00 +0.074 A ATOM 39 C LIG 1 -5.260 3.292 -0.600 0.00 0.00 +0.064 A ATOM 40 C LIG 1 -3.943 3.092 -0.182 0.00 0.00 +0.021 A ATOM 41 C LIG 1 -3.506 1.825 0.226 0.00 0.00 +0.025 A BRANCH 38 42 ATOM 42 C LIG 1 -7.582 2.388 -1.046 0.00 0.00 +0.419 C ATOM 43 F LIG 1 -7.680 2.813 -2.334 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -8.320 1.247 -0.975 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -8.244 3.301 -0.286 0.00 0.00 -0.166 F ENDBRANCH 38 42 BRANCH 39 46 ATOM 46 C LIG 1 -5.662 4.608 -1.014 0.00 0.00 +0.100 C ATOM 47 N LIG 1 -5.973 5.674 -1.346 0.00 0.00 -0.191 NA ENDBRANCH 39 46 ENDBRANCH 32 36 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 9