REMARK Name = BDB038406 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.515 0.538 -1.319 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.158 1.508 -0.592 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.253 2.448 0.061 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.591 1.230 -0.753 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.665 1.899 -0.196 0.00 0.00 +0.019 A ATOM 6 C LIG 1 3.951 1.427 -0.487 0.00 0.00 -0.021 A ATOM 7 C LIG 1 4.107 0.309 -1.344 0.00 0.00 +0.018 A ATOM 8 C LIG 1 3.002 -0.360 -1.906 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.738 0.126 -1.588 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.389 -0.362 -2.015 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.186 0.911 -0.895 0.00 0.00 -0.012 A ATOM 12 C LIG 1 -2.814 1.125 -0.724 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -1.905 0.370 -1.451 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -2.315 -0.584 -2.321 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -3.638 -0.791 -2.522 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -4.588 -0.048 -1.829 0.00 0.00 +0.032 A BRANCH 11 18 ATOM 17 C LIG 1 -5.287 1.603 1.290 0.00 0.00 +0.030 A ATOM 18 C LIG 1 -5.182 1.675 -0.122 0.00 0.00 -0.007 A ATOM 19 C LIG 1 -6.058 2.538 -0.817 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -7.000 3.312 -0.138 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -7.072 3.240 1.245 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -7.971 3.987 1.897 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -6.227 2.404 1.960 0.00 0.00 +0.050 A BRANCH 17 26 ATOM 24 C LIG 1 -5.242 -1.546 1.362 0.00 0.00 +0.152 C ATOM 25 N LIG 1 -4.421 -0.636 2.111 0.00 0.00 -0.317 N ATOM 26 C LIG 1 -4.439 0.738 2.112 0.00 0.00 +0.164 A ATOM 27 N LIG 1 -3.594 1.154 3.038 0.00 0.00 -0.129 NA ATOM 28 N LIG 1 -2.987 0.059 3.604 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -3.492 -1.008 3.035 0.00 0.00 +0.225 A ENDBRANCH 17 26 ENDBRANCH 11 18 BRANCH 15 30 ATOM 30 C LIG 1 -4.058 -1.839 -3.523 0.00 0.00 +0.038 C ATOM 31 C LIG 1 -3.380 -3.191 -3.529 0.00 0.00 +0.010 C ATOM 32 C LIG 1 -4.800 -3.075 -3.065 0.00 0.00 +0.010 C ENDBRANCH 15 30 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 3.172 -1.555 -2.804 0.00 0.00 +0.418 C ATOM 34 F LIG 1 2.598 -2.675 -2.284 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.590 -1.371 -4.021 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.470 -1.878 -3.054 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.165 2.112 0.095 0.00 0.00 +0.195 C BRANCH 37 38 ATOM 38 O LIG 1 6.053 1.157 0.673 0.00 0.00 -0.373 OA BRANCH 38 39 ATOM 39 C LIG 1 5.697 0.811 2.014 0.00 0.00 +0.182 C BRANCH 39 40 ATOM 40 C LIG 1 6.538 -0.370 2.494 0.00 0.00 +0.040 C ATOM 41 C LIG 1 8.082 -0.315 2.345 0.00 0.00 +0.024 C ATOM 42 C LIG 1 7.944 -1.230 1.110 0.00 0.00 +0.004 C ATOM 43 C LIG 1 6.563 -1.667 1.641 0.00 0.00 +0.024 C BRANCH 40 44 ATOM 44 N LIG 1 6.243 -0.763 3.881 0.00 0.00 -0.323 NA ATOM 45 H LIG 1 6.433 -0.037 4.571 0.00 0.00 +0.119 HD ATOM 46 H LIG 1 5.280 -1.060 4.035 0.00 0.00 +0.119 HD ENDBRANCH 40 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 10