REMARK Name = BDB038320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.567 -0.944 0.159 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -2.758 0.142 0.359 0.00 0.00 +0.166 A ATOM 3 C LIG 1 -1.686 -0.350 1.084 0.00 0.00 +0.147 A ATOM 4 C LIG 1 -0.679 0.567 1.448 0.00 0.00 +0.150 A ATOM 5 N LIG 1 -0.822 1.854 1.039 0.00 0.00 -0.219 NA ATOM 6 C LIG 1 -1.925 2.195 0.339 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.810 -1.712 1.292 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 -2.948 1.407 -0.049 0.00 0.00 -0.216 NA ATOM 9 C LIG 1 -2.938 -2.037 0.697 0.00 0.00 +0.202 A ENDROOT BRANCH 4 10 ATOM 10 N LIG 1 0.414 0.167 2.216 0.00 0.00 -0.327 N ATOM 11 H LIG 1 0.425 -0.847 2.309 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 C LIG 1 1.696 0.788 1.924 0.00 0.00 +0.103 C BRANCH 12 13 ATOM 13 C LIG 1 2.352 0.222 0.657 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 2.667 -1.275 0.770 0.00 0.00 +0.002 C BRANCH 14 15 ATOM 15 C LIG 1 3.419 -1.841 -0.439 0.00 0.00 +0.002 C BRANCH 15 16 ATOM 16 C LIG 1 4.861 -1.338 -0.544 0.00 0.00 +0.019 C BRANCH 16 17 ATOM 17 C LIG 1 5.628 -2.092 -1.634 0.00 0.00 +0.101 C BRANCH 17 18 ATOM 18 N LIG 1 6.992 -1.596 -1.770 0.00 0.00 -0.343 N ATOM 19 H LIG 1 7.041 -0.652 -2.168 0.00 0.00 +0.146 HD BRANCH 18 20 ATOM 20 C LIG 1 7.965 -1.815 -0.801 0.00 0.00 +0.040 A ATOM 21 C LIG 1 9.086 -0.996 -0.711 0.00 0.00 +0.070 A ATOM 22 C LIG 1 9.436 0.217 -1.455 0.00 0.00 +0.256 C ATOM 23 N LIG 1 10.664 0.624 -1.004 0.00 0.00 -0.222 N ATOM 24 C LIG 1 11.107 -0.172 0.011 0.00 0.00 +0.255 C ATOM 25 O LIG 1 12.106 -0.054 0.693 0.00 0.00 -0.270 OA ATOM 26 O LIG 1 8.730 0.732 -2.304 0.00 0.00 -0.269 OA ATOM 27 C LIG 1 10.114 -1.226 0.188 0.00 0.00 +0.051 A ATOM 28 C LIG 1 10.106 -2.297 1.057 0.00 0.00 +0.014 A ATOM 29 C LIG 1 9.014 -3.159 0.984 0.00 0.00 +0.003 A ATOM 30 C LIG 1 7.967 -2.924 0.062 0.00 0.00 +0.024 A BRANCH 23 31 ATOM 31 C LIG 1 11.335 1.825 -1.484 0.00 0.00 +0.171 C ATOM 32 C LIG 1 11.370 2.862 -0.361 0.00 0.00 +0.240 C ATOM 33 O LIG 1 10.374 3.172 0.291 0.00 0.00 -0.273 OA ATOM 34 N LIG 1 12.587 3.428 -0.084 0.00 0.00 -0.255 N ATOM 35 H LIG 1 12.578 4.106 0.668 0.00 0.00 +0.158 HD ATOM 36 C LIG 1 13.808 2.829 -0.260 0.00 0.00 +0.219 C ATOM 37 O LIG 1 14.786 3.220 0.371 0.00 0.00 -0.275 OA ATOM 38 C LIG 1 13.870 1.641 -1.187 0.00 0.00 +0.098 C ATOM 39 C LIG 1 12.692 1.583 -2.145 0.00 0.00 +0.041 C ENDBRANCH 23 31 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 1 40 ATOM 40 C LIG 1 -4.822 -0.963 -0.576 0.00 0.00 +0.161 C BRANCH 40 45 ATOM 41 C LIG 1 -7.367 -0.974 2.281 0.00 0.00 +0.072 A ATOM 42 N LIG 1 -8.293 -0.086 1.856 0.00 0.00 -0.253 NA ATOM 43 C LIG 1 -8.077 0.524 0.668 0.00 0.00 +0.134 A ATOM 44 C LIG 1 -6.977 0.304 -0.165 0.00 0.00 +0.053 A ATOM 45 C LIG 1 -6.016 -0.613 0.285 0.00 0.00 -0.003 A ATOM 46 C LIG 1 -6.234 -1.262 1.517 0.00 0.00 +0.035 A BRANCH 41 51 ATOM 47 C LIG 1 -8.303 -2.965 6.018 0.00 0.00 +0.190 A ATOM 48 C LIG 1 -6.981 -2.743 5.638 0.00 0.00 +0.168 A ATOM 49 F LIG 1 -5.957 -3.147 6.406 0.00 0.00 -0.202 F ATOM 50 C LIG 1 -6.663 -2.097 4.436 0.00 0.00 +0.052 A ATOM 51 C LIG 1 -7.667 -1.638 3.567 0.00 0.00 +0.006 A ATOM 52 C LIG 1 -8.999 -1.836 3.973 0.00 0.00 +0.052 A ATOM 53 C LIG 1 -9.302 -2.487 5.169 0.00 0.00 +0.168 A ATOM 54 F LIG 1 -10.594 -2.670 5.479 0.00 0.00 -0.202 F BRANCH 47 56 ATOM 55 C LIG 1 -7.773 -4.237 7.964 0.00 0.00 +0.277 C ATOM 56 O LIG 1 -8.745 -3.604 7.142 0.00 0.00 -0.490 OA ENDBRANCH 47 56 ENDBRANCH 41 51 BRANCH 44 57 ATOM 57 N LIG 1 -6.823 0.940 -1.402 0.00 0.00 -0.326 N ATOM 58 C LIG 1 -6.504 2.384 -1.293 0.00 0.00 +0.133 C ATOM 59 C LIG 1 -6.638 3.129 -2.661 0.00 0.00 +0.075 C ATOM 60 C LIG 1 -8.136 3.015 -3.070 0.00 0.00 +0.031 C ATOM 61 C LIG 1 -8.769 1.641 -2.792 0.00 0.00 +0.021 C ATOM 62 C LIG 1 -7.780 0.535 -2.446 0.00 0.00 +0.105 C BRANCH 59 63 ATOM 63 C LIG 1 -5.684 2.556 -3.732 0.00 0.00 +0.063 A ATOM 64 N LIG 1 -6.196 2.304 -4.969 0.00 0.00 -0.258 NA ATOM 65 C LIG 1 -5.350 1.849 -5.921 0.00 0.00 +0.111 A ATOM 66 C LIG 1 -3.997 1.637 -5.718 0.00 0.00 +0.020 A ATOM 67 C LIG 1 -3.477 1.908 -4.461 0.00 0.00 +0.003 A ATOM 68 C LIG 1 -4.325 2.376 -3.459 0.00 0.00 +0.025 A ENDBRANCH 59 63 BRANCH 59 69 ATOM 69 N LIG 1 -6.329 4.577 -2.502 0.00 0.00 -0.319 NA ATOM 70 H LIG 1 -6.423 5.009 -3.423 0.00 0.00 +0.119 HD ATOM 71 H LIG 1 -7.034 5.020 -1.919 0.00 0.00 +0.119 HD ENDBRANCH 59 69 ENDBRANCH 44 57 ENDBRANCH 40 45 ENDBRANCH 1 40 TORSDOF 17