REMARK Name = BDB042914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.050 -0.156 -1.323 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.349 -0.466 -0.051 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.115 -0.659 -0.436 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.005 -1.513 0.513 0.00 0.00 +0.094 C ATOM 5 N LIG 1 2.070 -0.531 0.283 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 1.092 0.504 -0.070 0.00 0.00 +0.094 C ATOM 7 C LIG 1 0.081 -1.045 -1.913 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.075 -0.195 -2.427 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -4.322 -0.814 -0.652 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -3.204 -0.956 -1.489 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -3.220 -1.884 -2.469 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -4.315 -2.662 -2.530 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -5.380 -2.592 -1.710 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -5.380 -1.650 -0.741 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -4.351 0.111 0.370 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -6.309 1.555 0.409 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -4.973 1.299 0.054 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -4.197 2.329 -0.495 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -4.752 3.594 -0.695 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -6.064 3.840 -0.303 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -6.580 5.066 -0.460 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -6.840 2.842 0.270 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -8.236 -0.042 0.447 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -7.122 0.531 1.077 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -6.765 0.240 2.220 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.808 0.217 -0.902 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -7.827 0.427 -2.054 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -9.865 1.323 -0.872 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -8.297 -2.431 1.099 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -8.940 -1.058 1.238 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 2.979 -0.244 1.403 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 2.461 -0.303 2.889 0.00 0.00 -0.000 C ATOM 33 C LIG 1 1.314 0.669 3.190 0.00 0.00 +0.009 C ATOM 34 C LIG 1 3.587 -0.007 3.898 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.185 -1.212 1.212 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 4.845 -1.208 -0.179 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 5.396 0.151 -0.638 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 6.325 0.777 0.313 0.00 0.00 -0.298 NA ATOM 39 C LIG 1 6.080 2.216 0.429 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 7.777 0.484 0.112 0.00 0.00 +0.108 C BRANCH 40 41 ATOM 41 C LIG 1 8.364 0.991 -1.232 0.00 0.00 +0.180 C BRANCH 41 42 ATOM 42 O LIG 1 9.789 0.825 -1.250 0.00 0.00 -0.381 OA ATOM 43 C LIG 1 10.354 1.286 -2.471 0.00 0.00 +0.194 C ENDBRANCH 41 42 ENDBRANCH 40 41 BRANCH 40 44 ATOM 44 C LIG 1 8.173 -1.003 0.316 0.00 0.00 +0.180 C BRANCH 44 45 ATOM 45 O LIG 1 7.741 -1.475 1.598 0.00 0.00 -0.381 OA ATOM 46 C LIG 1 8.028 -2.856 1.774 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 40 44 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17