REMARK Name = BDB042847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.604 0.987 0.002 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.368 0.939 -0.809 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.709 1.538 0.096 0.00 0.00 +0.013 C ATOM 4 C LIG 1 1.602 0.491 0.820 0.00 0.00 +0.094 C ATOM 5 N LIG 1 2.562 0.641 -0.298 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 2.035 1.994 -0.566 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -0.045 2.520 0.975 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -1.361 1.787 1.217 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -3.550 0.548 -1.417 0.00 0.00 +0.280 A ATOM 10 C LIG 1 -2.693 1.449 -0.769 0.00 0.00 +0.187 A ATOM 11 N LIG 1 -2.861 2.782 -0.919 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 -3.888 3.149 -1.702 0.00 0.00 +0.247 A ATOM 13 N LIG 1 -4.714 2.320 -2.370 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 -4.532 0.988 -2.237 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 -3.433 -0.821 -1.353 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 -4.188 -1.160 0.981 0.00 0.00 +0.082 A ATOM 17 C LIG 1 -3.347 -1.415 -0.114 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -2.357 -2.401 0.000 0.00 0.00 +0.050 A ATOM 19 C LIG 1 -2.170 -3.076 1.208 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -2.979 -2.772 2.297 0.00 0.00 +0.124 A ATOM 21 F LIG 1 -2.790 -3.415 3.457 0.00 0.00 -0.205 F ATOM 22 C LIG 1 -3.984 -1.820 2.199 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 -6.479 -0.482 0.307 0.00 0.00 -0.295 N ATOM 24 C LIG 1 -5.272 -0.166 0.946 0.00 0.00 +0.250 C ATOM 25 O LIG 1 -5.049 0.902 1.514 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 -7.500 0.587 0.272 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -8.359 0.591 -0.992 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.378 0.547 1.526 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 -6.634 -2.243 -1.476 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -6.873 -1.860 -0.023 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 3.973 0.537 0.127 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 4.878 0.238 -1.115 0.00 0.00 -0.000 C ATOM 33 C LIG 1 4.416 -1.022 -1.864 0.00 0.00 +0.009 C ATOM 34 C LIG 1 5.005 1.398 -2.106 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 4.528 1.685 1.011 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 5.929 1.486 1.613 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 6.049 0.338 2.626 0.00 0.00 +0.081 C BRANCH 37 38 ATOM 38 N LIG 1 6.450 -0.956 2.074 0.00 0.00 -0.316 NA ATOM 39 H LIG 1 5.870 -1.209 1.274 0.00 0.00 +0.122 HD BRANCH 38 40 ATOM 40 C LIG 1 7.870 -1.014 1.728 0.00 0.00 +0.089 C BRANCH 40 41 ATOM 41 C LIG 1 8.297 -2.414 1.297 0.00 0.00 +0.128 C BRANCH 41 42 ATOM 42 C LIG 1 7.791 -2.780 -0.075 0.00 0.00 +0.391 C ATOM 43 F LIG 1 8.224 -4.011 -0.429 0.00 0.00 -0.171 F ATOM 44 F LIG 1 6.443 -2.789 -0.132 0.00 0.00 -0.171 F ATOM 45 F LIG 1 8.238 -1.910 -1.008 0.00 0.00 -0.171 F ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 15