REMARK Name = BDB037517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.257 -2.482 0.975 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.878 -2.425 0.723 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.214 -1.306 0.258 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.173 -1.606 0.353 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.335 -2.817 0.920 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.940 -0.092 -0.214 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.387 -0.496 -0.585 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.897 -3.390 0.906 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -4.030 -1.402 0.498 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.194 -1.205 0.867 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.839 0.979 0.869 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.459 2.280 0.480 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.385 3.320 1.408 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.696 3.072 2.736 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.628 4.068 3.630 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.079 1.804 3.152 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.153 0.763 2.223 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.986 -4.810 0.893 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -2.050 -5.463 0.257 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -2.096 -6.859 0.226 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.075 -7.606 0.812 0.00 0.00 +0.000 A ATOM 22 C LIG 1 0.002 -6.963 1.419 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.055 -5.568 1.452 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 1.308 -0.723 -0.010 0.00 0.00 +0.268 C ATOM 25 N LIG 1 2.595 -1.263 -0.144 0.00 0.00 -0.283 N ATOM 26 C LIG 1 2.860 -2.679 -0.389 0.00 0.00 +0.133 C ATOM 27 O LIG 1 1.127 0.481 -0.198 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 3.725 -0.307 -0.226 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 4.945 -0.835 0.434 0.00 0.00 +0.085 C ATOM 30 N LIG 1 5.879 -1.305 0.942 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 3.991 0.073 -1.696 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 4.551 1.493 -1.857 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 5.855 1.701 -1.219 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 6.159 3.154 -1.121 0.00 0.00 +0.116 C ATOM 35 C LIG 1 7.618 3.431 -0.682 0.00 0.00 +0.133 C ATOM 36 O LIG 1 8.491 2.877 -1.692 0.00 0.00 -0.371 OA ATOM 37 C LIG 1 8.365 1.457 -1.455 0.00 0.00 +0.133 C ATOM 38 C LIG 1 8.542 1.344 0.054 0.00 0.00 +0.035 C ATOM 39 C LIG 1 8.012 2.672 0.582 0.00 0.00 +0.035 C ATOM 40 C LIG 1 6.959 1.016 -1.944 0.00 0.00 +0.116 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 41 ATOM 41 N LIG 1 -4.280 0.632 -0.854 0.00 0.00 -0.299 N ATOM 42 H LIG 1 -4.975 0.831 -0.143 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -4.099 1.460 -1.934 0.00 0.00 +0.245 C ATOM 44 O LIG 1 -3.182 1.314 -2.734 0.00 0.00 -0.270 OA BRANCH 43 45 ATOM 45 C LIG 1 -5.056 2.591 -2.077 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -6.369 2.525 -1.591 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -7.244 3.614 -1.753 0.00 0.00 +0.056 A ATOM 48 C LIG 1 -6.782 4.770 -2.401 0.00 0.00 +0.012 A ATOM 49 C LIG 1 -5.480 4.831 -2.899 0.00 0.00 +0.001 A ATOM 50 C LIG 1 -4.621 3.743 -2.743 0.00 0.00 +0.013 A BRANCH 47 51 ATOM 51 C LIG 1 -8.652 3.541 -1.212 0.00 0.00 +0.417 C ATOM 52 F LIG 1 -9.486 4.478 -1.742 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -8.695 3.720 0.137 0.00 0.00 -0.166 F ATOM 54 F LIG 1 -9.244 2.338 -1.450 0.00 0.00 -0.166 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 7 41 BRANCH 1 56 ATOM 55 C LIG 1 -3.809 -2.700 3.391 0.00 0.00 +0.025 C ATOM 56 C LIG 1 -3.869 -3.330 2.005 0.00 0.00 +0.112 C ENDBRANCH 1 56 TORSDOF 12