REMARK Name = BDB042992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.280 -2.035 -0.594 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.962 -2.697 -0.667 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.042 -1.558 -0.878 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.366 -1.904 -1.611 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.943 -2.210 -0.285 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 0.974 -1.280 0.340 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.780 -0.388 -1.388 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.107 -0.574 -0.657 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.520 -2.043 0.432 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.194 -2.498 0.362 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.785 -3.441 1.240 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.681 -3.849 2.153 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -4.947 -3.407 2.270 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.381 -2.489 1.386 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.977 -1.158 -0.536 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.460 0.575 0.239 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -6.247 -0.671 -0.364 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -7.330 -1.406 -0.861 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -8.625 -0.906 -0.725 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -8.826 0.332 -0.117 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -10.072 0.809 0.006 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -7.757 1.086 0.357 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -5.189 1.695 2.047 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -5.322 1.405 0.685 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -4.578 1.843 -0.189 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.204 2.711 2.482 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -4.487 4.090 1.873 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -2.756 2.281 2.228 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -4.917 0.053 3.904 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -5.872 0.937 3.110 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 3.352 -1.822 -0.054 0.00 0.00 +0.062 C BRANCH 31 32 ATOM 32 C LIG 1 4.279 -3.065 -0.279 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.387 -3.518 -1.738 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.860 -4.257 0.598 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.857 -0.547 -0.786 0.00 0.00 +0.051 C BRANCH 35 36 ATOM 36 C LIG 1 5.272 -0.100 -0.392 0.00 0.00 +0.130 C BRANCH 36 37 ATOM 37 O LIG 1 5.348 0.085 1.024 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 6.122 0.674 1.151 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 5.645 1.231 -1.090 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 N LIG 1 6.940 1.756 -0.599 0.00 0.00 -0.301 NA ATOM 41 C LIG 1 8.069 0.995 -1.139 0.00 0.00 +0.105 C BRANCH 40 42 ATOM 42 C LIG 1 7.080 3.206 -0.876 0.00 0.00 +0.112 C BRANCH 42 43 ATOM 43 C LIG 1 7.021 3.687 -2.345 0.00 0.00 +0.174 C BRANCH 43 44 ATOM 44 O LIG 1 5.724 3.562 -2.933 0.00 0.00 -0.382 OA ATOM 45 C LIG 1 4.843 4.621 -2.580 0.00 0.00 +0.194 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 16