REMARK Name = BDB008408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.772 -3.663 -0.885 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.748 -3.984 0.108 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -1.751 -2.830 0.230 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -1.153 -2.458 -1.137 0.00 0.00 +0.073 C ATOM 5 O LIG 1 -0.319 -3.554 -1.589 0.00 0.00 -0.373 OA ATOM 6 C LIG 1 1.030 -3.083 -1.725 0.00 0.00 +0.165 C ATOM 7 C LIG 1 0.917 -1.591 -1.958 0.00 0.00 +0.031 C ATOM 8 C LIG 1 -0.226 -1.237 -1.024 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -2.257 -2.238 -2.189 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -3.244 -3.410 -2.225 0.00 0.00 +0.111 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -6.910 -1.240 0.371 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -6.079 -1.929 1.230 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -5.043 -2.707 0.848 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -4.829 -2.867 -0.465 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -5.632 -2.302 -1.382 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -6.661 -1.541 -0.947 0.00 0.00 +0.121 A BRANCH 11 20 ATOM 17 C LIG 1 -10.045 -0.913 3.246 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -9.330 0.385 2.831 0.00 0.00 +0.059 C ATOM 19 N LIG 1 -7.961 0.064 2.282 0.00 0.00 -0.282 NA ATOM 20 C LIG 1 -8.087 -0.446 0.876 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -8.706 0.653 0.061 0.00 0.00 +0.042 A ATOM 22 N LIG 1 -8.330 1.171 -1.148 0.00 0.00 -0.356 N ATOM 23 H LIG 1 -7.510 0.924 -1.683 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -9.213 2.162 -1.530 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -10.118 2.345 -0.482 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -11.101 3.346 -0.601 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -11.158 4.117 -1.769 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -10.247 3.908 -2.803 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -9.252 2.929 -2.701 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -9.757 1.420 0.533 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -10.272 1.270 1.932 0.00 0.00 +0.056 C BRANCH 19 32 ATOM 32 C LIG 1 -7.092 1.279 2.430 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -5.670 1.303 1.843 0.00 0.00 +0.355 C ATOM 34 F LIG 1 -5.705 1.390 0.488 0.00 0.00 -0.208 F ATOM 35 F LIG 1 -5.033 2.426 2.275 0.00 0.00 -0.208 F ENDBRANCH 32 33 ENDBRANCH 19 32 ENDBRANCH 11 20 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 2.221 -0.810 -1.776 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 N LIG 1 2.745 -0.884 -0.410 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 2.706 0.395 0.330 0.00 0.00 +0.110 C ATOM 39 C LIG 1 4.050 1.159 0.460 0.00 0.00 +0.125 C ATOM 40 N LIG 1 5.121 0.280 1.003 0.00 0.00 -0.317 N ATOM 41 C LIG 1 6.417 0.738 0.726 0.00 0.00 +0.093 A ATOM 42 C LIG 1 6.681 1.852 -0.102 0.00 0.00 +0.237 A ATOM 43 O LIG 1 5.674 2.556 -0.722 0.00 0.00 -0.473 OA ATOM 44 N LIG 1 7.912 2.334 -0.379 0.00 0.00 -0.207 NA ATOM 45 C LIG 1 8.960 1.698 0.188 0.00 0.00 +0.129 A ATOM 46 C LIG 1 8.820 0.613 1.045 0.00 0.00 +0.035 A ATOM 47 C LIG 1 7.535 0.139 1.314 0.00 0.00 +0.031 A ATOM 48 C LIG 1 4.859 -1.174 0.950 0.00 0.00 +0.121 C ATOM 49 C LIG 1 4.490 1.769 -0.877 0.00 0.00 +0.254 C ATOM 50 C LIG 1 4.066 -1.540 -0.326 0.00 0.00 +0.103 C BRANCH 45 51 ATOM 51 C LIG 1 10.323 2.229 -0.159 0.00 0.00 +0.263 C ATOM 52 N LIG 1 11.350 1.292 -0.176 0.00 0.00 -0.299 N ATOM 53 H LIG 1 11.060 0.337 -0.369 0.00 0.00 +0.150 HD ATOM 54 O LIG 1 10.508 3.408 -0.435 0.00 0.00 -0.269 OA BRANCH 52 55 ATOM 55 C LIG 1 12.669 1.653 -0.695 0.00 0.00 +0.160 C ATOM 56 C LIG 1 13.443 0.339 -0.861 0.00 0.00 +0.240 C ATOM 57 O LIG 1 13.007 -0.596 -1.533 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 14.567 0.176 -0.093 0.00 0.00 -0.255 N ATOM 59 H LIG 1 15.012 -0.727 -0.191 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 14.712 0.711 1.160 0.00 0.00 +0.219 C ATOM 61 O LIG 1 15.403 0.149 2.006 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 13.903 1.947 1.470 0.00 0.00 +0.098 C ATOM 63 C LIG 1 13.441 2.631 0.193 0.00 0.00 +0.041 C ENDBRANCH 52 55 ENDBRANCH 45 51 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 8