REMARK Name = BDB042871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.487 -1.294 -0.750 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -2.075 -1.418 -1.122 0.00 0.00 +0.116 C ATOM 3 C LIG 1 -1.388 -1.447 0.230 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.121 -1.784 0.277 0.00 0.00 +0.094 C ATOM 5 N LIG 1 0.260 -0.757 1.353 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 -0.929 -0.066 0.770 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -2.338 -2.222 1.145 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -3.706 -2.117 0.455 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -5.281 -0.719 -2.317 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -4.364 -1.644 -1.796 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -4.270 -2.886 -2.324 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -5.101 -3.149 -3.344 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.974 -2.284 -3.897 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -6.054 -1.037 -3.381 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -5.387 0.597 -1.929 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.513 0.423 0.252 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -5.490 0.883 -0.590 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.540 1.785 -0.089 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.566 2.162 1.254 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -5.551 1.649 2.090 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -5.566 1.999 3.382 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.521 0.780 1.607 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -8.770 -0.158 -0.640 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -7.518 -0.560 -0.167 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -7.200 -1.736 0.013 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -9.221 1.212 -0.982 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -9.300 2.150 0.222 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.460 1.845 -2.144 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -9.662 -1.676 -2.393 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -9.718 -1.238 -0.939 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 1.502 0.047 1.195 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 1.404 1.317 2.106 0.00 0.00 -0.000 C ATOM 33 C LIG 1 1.564 1.030 3.602 0.00 0.00 +0.009 C ATOM 34 C LIG 1 2.337 2.452 1.669 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 2.691 -0.905 1.514 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.089 -0.305 1.366 0.00 0.00 +0.020 C BRANCH 36 37 ATOM 37 C LIG 1 5.158 -1.398 1.393 0.00 0.00 +0.107 C BRANCH 37 38 ATOM 38 N LIG 1 6.488 -0.842 1.313 0.00 0.00 -0.281 N ATOM 39 H LIG 1 6.989 -0.588 2.153 0.00 0.00 +0.152 HD ATOM 40 C LIG 1 7.087 -0.521 0.134 0.00 0.00 +0.403 C ATOM 41 O LIG 1 6.603 -0.688 -0.974 0.00 0.00 -0.226 OA BRANCH 40 42 ATOM 42 O LIG 1 8.299 0.018 0.391 0.00 0.00 -0.411 OA BRANCH 42 43 ATOM 43 C LIG 1 9.070 0.373 -0.769 0.00 0.00 +0.368 C ATOM 44 C LIG 1 8.623 1.743 -1.270 0.00 0.00 +0.100 C BRANCH 43 45 ATOM 45 O LIG 1 10.445 0.466 -0.356 0.00 0.00 -0.425 OA BRANCH 45 46 ATOM 46 C LIG 1 11.365 0.302 -1.341 0.00 0.00 +0.313 C ATOM 47 O LIG 1 11.106 0.086 -2.518 0.00 0.00 -0.250 OA BRANCH 46 48 ATOM 48 C LIG 1 12.777 0.441 -0.806 0.00 0.00 +0.092 C ATOM 49 C LIG 1 13.037 1.875 -0.361 0.00 0.00 +0.019 C ATOM 50 C LIG 1 13.043 -0.558 0.315 0.00 0.00 +0.019 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17