REMARK Name = BDB004351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.481 3.024 -0.509 0.00 0.00 +0.031 C ATOM 2 C LIG 1 0.791 2.040 -1.437 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -0.691 2.408 -1.282 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -1.367 1.653 -0.119 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -2.107 0.415 -0.616 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.150 0.761 -1.598 0.00 0.00 -0.327 N ATOM 7 C LIG 1 -2.940 2.020 -2.344 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.451 2.227 -2.604 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -0.702 3.816 -0.933 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.642 4.267 -0.734 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.492 0.627 -1.193 0.00 0.00 +0.065 A ATOM 12 C LIG 1 -4.982 0.906 0.089 0.00 0.00 +0.145 A ATOM 13 F LIG 1 -4.161 1.341 1.058 0.00 0.00 -0.204 F ATOM 14 C LIG 1 -6.343 0.802 0.399 0.00 0.00 +0.044 A ATOM 15 C LIG 1 -7.288 0.364 -0.545 0.00 0.00 -0.036 A ATOM 16 C LIG 1 -6.804 0.144 -1.842 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.439 0.255 -2.153 0.00 0.00 +0.026 A BRANCH 15 18 ATOM 18 C LIG 1 -8.783 0.365 -0.212 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.817 -0.244 -1.206 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -11.157 0.477 -0.888 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -11.502 0.668 0.499 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -10.625 0.198 1.441 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -11.174 -0.075 2.695 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -10.383 -0.684 3.659 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -9.065 -1.025 3.385 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -8.514 -0.724 2.136 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.271 -0.058 1.164 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -9.922 -1.781 -1.223 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -9.019 -2.544 -1.981 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -9.085 -3.941 -2.012 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.063 -4.611 -1.288 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.978 -3.881 -0.539 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -10.910 -2.485 -0.512 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -10.876 -0.996 4.890 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -11.810 -0.730 4.921 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 6 11 BRANCH 1 36 ATOM 36 C LIG 1 2.967 3.254 -0.794 0.00 0.00 +0.090 C BRANCH 36 43 ATOM 37 C LIG 1 5.885 0.084 -0.245 0.00 0.00 +0.070 C ATOM 38 C LIG 1 4.721 -0.851 -0.048 0.00 0.00 +0.264 C ATOM 39 F LIG 1 3.742 -0.988 -1.005 0.00 0.00 -0.204 F ATOM 40 F LIG 1 4.891 -2.093 0.523 0.00 0.00 -0.204 F ATOM 41 C LIG 1 4.803 0.354 0.803 0.00 0.00 +0.089 C ATOM 42 C LIG 1 3.848 1.489 0.644 0.00 0.00 +0.094 C ATOM 43 N LIG 1 3.778 2.026 -0.723 0.00 0.00 -0.301 NA ATOM 44 C LIG 1 5.130 2.270 -1.251 0.00 0.00 +0.085 C ATOM 45 C LIG 1 5.861 0.945 -1.490 0.00 0.00 +0.033 C BRANCH 37 49 ATOM 46 C LIG 1 9.893 -1.052 1.120 0.00 0.00 +0.028 A ATOM 47 C LIG 1 9.300 0.155 1.512 0.00 0.00 +0.023 A ATOM 48 C LIG 1 8.013 0.512 1.089 0.00 0.00 +0.006 A ATOM 49 C LIG 1 7.267 -0.318 0.242 0.00 0.00 -0.035 A ATOM 50 C LIG 1 7.873 -1.512 -0.166 0.00 0.00 +0.006 A ATOM 51 C LIG 1 9.162 -1.869 0.257 0.00 0.00 +0.023 A BRANCH 46 52 ATOM 52 N LIG 1 11.208 -1.291 1.526 0.00 0.00 -0.333 N ATOM 53 H LIG 1 11.322 -0.991 2.498 0.00 0.00 +0.147 HD BRANCH 52 60 ATOM 54 O LIG 1 15.731 -1.211 0.600 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 14.627 -1.736 0.721 0.00 0.00 +0.219 C ATOM 56 N LIG 1 14.297 -2.425 1.860 0.00 0.00 -0.255 N ATOM 57 H LIG 1 15.013 -2.441 2.574 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.029 -2.728 2.291 0.00 0.00 +0.239 C ATOM 59 O LIG 1 12.827 -3.002 3.475 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 11.882 -2.576 1.275 0.00 0.00 +0.158 C ATOM 61 C LIG 1 12.456 -2.640 -0.142 0.00 0.00 +0.041 C ATOM 62 C LIG 1 13.554 -1.601 -0.329 0.00 0.00 +0.098 C ENDBRANCH 52 60 ENDBRANCH 46 52 ENDBRANCH 37 49 ENDBRANCH 36 43 ENDBRANCH 1 36 TORSDOF 9