REMARK Name = BDB037506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.926 -2.817 0.893 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.601 -2.575 0.496 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.249 -1.923 -0.669 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.043 -1.404 -0.395 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.532 -1.921 0.749 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -2.291 -1.746 -1.725 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.559 -1.235 -1.018 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.394 -2.845 1.129 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.963 -2.244 0.102 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.154 -2.420 0.378 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.704 -1.029 -2.923 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.769 -1.707 -3.738 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.195 -1.087 -4.849 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.563 0.210 -5.172 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.011 0.811 -6.234 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.501 0.892 -4.410 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.075 0.273 -3.295 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.014 -3.953 1.914 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.629 -5.192 1.795 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.183 -6.284 2.542 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.914 -6.150 3.392 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.578 -4.928 3.489 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.139 -3.833 2.744 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 0.767 -0.342 -1.108 0.00 0.00 +0.268 C ATOM 25 N LIG 1 1.977 -0.676 -1.731 0.00 0.00 -0.283 N ATOM 26 C LIG 1 2.656 -1.948 -1.484 0.00 0.00 +0.133 C ATOM 27 O LIG 1 0.306 0.799 -1.135 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 2.747 0.440 -2.323 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 3.438 0.041 -3.573 0.00 0.00 +0.085 C ATOM 30 N LIG 1 3.994 -0.289 -4.538 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 3.737 1.021 -1.294 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 4.301 2.379 -1.742 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 5.241 3.039 -0.830 0.00 0.00 -0.298 NA ATOM 34 C LIG 1 4.660 3.393 0.477 0.00 0.00 +0.112 C ATOM 35 C LIG 1 5.675 4.164 1.337 0.00 0.00 +0.175 C ATOM 36 O LIG 1 6.875 3.401 1.528 0.00 0.00 -0.377 OA ATOM 37 C LIG 1 7.469 3.094 0.258 0.00 0.00 +0.175 C ATOM 38 C LIG 1 6.498 2.297 -0.630 0.00 0.00 +0.112 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 39 ATOM 39 N LIG 1 -3.387 0.076 -0.370 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -2.645 0.161 0.314 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -4.389 1.018 -0.360 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -5.444 0.894 -0.967 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.128 2.236 0.452 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -5.219 2.899 1.029 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -5.025 4.057 1.799 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -3.719 4.537 1.983 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -2.632 3.889 1.393 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -2.834 2.742 0.624 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -6.201 4.748 2.445 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -6.546 4.175 3.631 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -7.324 4.727 1.676 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -5.964 6.062 2.721 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 7 39 BRANCH 1 54 ATOM 53 C LIG 1 -3.419 -2.132 3.219 0.00 0.00 +0.025 C ATOM 54 C LIG 1 -3.335 -3.281 2.222 0.00 0.00 +0.112 C ENDBRANCH 1 54 TORSDOF 12