REMARK Name = BDB041888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.991 -1.743 -0.042 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.024 -2.629 0.460 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.743 -2.251 0.812 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -0.244 -3.330 1.556 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -1.107 -4.346 1.611 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.246 -0.877 0.538 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.004 -0.329 -0.696 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.119 -3.984 0.770 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.536 -0.476 -0.484 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.313 0.435 -0.786 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.259 -0.948 0.353 0.00 0.00 -0.037 A ATOM 12 C LIG 1 2.081 -0.234 1.243 0.00 0.00 +0.017 A ATOM 13 C LIG 1 3.462 -0.165 1.037 0.00 0.00 +0.037 A ATOM 14 C LIG 1 4.054 -0.874 -0.009 0.00 0.00 +0.013 A ATOM 15 C LIG 1 3.254 -1.613 -0.880 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.867 -1.641 -0.709 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 4.327 0.625 1.939 0.00 0.00 +0.248 C ATOM 18 N LIG 1 4.110 1.984 2.061 0.00 0.00 -0.279 N ATOM 19 C LIG 1 3.139 2.832 1.352 0.00 0.00 +0.182 C ATOM 20 C LIG 1 3.195 4.166 2.104 0.00 0.00 +0.076 C ATOM 21 C LIG 1 4.634 4.229 2.589 0.00 0.00 +0.186 C ATOM 22 F LIG 1 5.415 4.651 1.557 0.00 0.00 -0.244 F ATOM 23 C LIG 1 4.970 2.783 2.924 0.00 0.00 +0.146 C ATOM 24 O LIG 1 5.224 0.038 2.539 0.00 0.00 -0.270 OA BRANCH 19 25 ATOM 25 C LIG 1 3.455 2.997 -0.086 0.00 0.00 +0.085 C ATOM 26 N LIG 1 3.661 3.126 -1.224 0.00 0.00 -0.195 NA ENDBRANCH 19 25 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 27 ATOM 27 C LIG 1 -2.961 -4.995 0.225 0.00 0.00 +0.067 A ATOM 28 C LIG 1 -3.098 -6.215 0.906 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -3.891 -7.232 0.371 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -4.534 -7.047 -0.852 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -4.378 -5.848 -1.548 0.00 0.00 +0.002 A ATOM 32 C LIG 1 -3.587 -4.825 -1.017 0.00 0.00 +0.028 A ENDBRANCH 8 27 BRANCH 7 33 ATOM 33 N LIG 1 -0.635 1.020 -1.137 0.00 0.00 -0.297 N ATOM 34 H LIG 1 -0.815 1.259 -2.111 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -0.387 2.096 -0.306 0.00 0.00 +0.282 C ATOM 36 O LIG 1 -0.333 2.012 0.917 0.00 0.00 -0.267 OA BRANCH 35 37 ATOM 37 C LIG 1 -0.122 3.396 -1.036 0.00 0.00 +0.216 A ATOM 38 N LIG 1 -0.307 3.380 -2.376 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 0.040 4.510 -3.047 0.00 0.00 +0.147 A ATOM 40 C LIG 1 0.540 5.623 -2.388 0.00 0.00 +0.052 A ATOM 41 C LIG 1 0.679 5.526 -1.019 0.00 0.00 +0.115 A ATOM 42 N LIG 1 0.363 4.426 -0.314 0.00 0.00 -0.232 NA BRANCH 39 43 ATOM 43 C LIG 1 -0.157 4.576 -4.556 0.00 0.00 +0.434 C ATOM 44 F LIG 1 0.899 5.149 -5.202 0.00 0.00 -0.164 F ATOM 45 F LIG 1 -0.337 3.359 -5.143 0.00 0.00 -0.164 F ATOM 46 F LIG 1 -1.246 5.324 -4.899 0.00 0.00 -0.164 F ENDBRANCH 39 43 ENDBRANCH 35 37 ENDBRANCH 7 33 BRANCH 1 48 ATOM 47 C LIG 1 -4.795 -1.267 1.588 0.00 0.00 +0.025 C ATOM 48 C LIG 1 -4.426 -1.869 0.237 0.00 0.00 +0.112 C ENDBRANCH 1 48 TORSDOF 8