REMARK Name = BDB042161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.479 0.621 -2.660 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.868 1.885 -2.251 0.00 0.00 -0.289 N ATOM 3 C LIG 1 -0.605 2.485 -0.946 0.00 0.00 +0.091 C ATOM 4 C LIG 1 -1.526 1.823 0.127 0.00 0.00 +0.108 C ATOM 5 N LIG 1 -2.694 1.082 -0.408 0.00 0.00 -0.288 NA ATOM 6 C LIG 1 -3.242 1.649 -1.671 0.00 0.00 +0.108 C ATOM 7 C LIG 1 -1.026 3.940 -1.187 0.00 0.00 +0.025 C ATOM 8 C LIG 1 -2.109 3.852 -2.266 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.200 2.357 -2.598 0.00 0.00 +0.091 C ATOM 10 O LIG 1 -1.042 -0.021 -3.541 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 17 ATOM 11 N LIG 1 5.017 -0.703 -0.558 0.00 0.00 -0.282 N ATOM 12 C LIG 1 4.063 -1.606 -0.114 0.00 0.00 +0.251 C ATOM 13 O LIG 1 4.218 -2.531 0.655 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.788 -1.203 -0.711 0.00 0.00 +0.077 A ATOM 15 C LIG 1 2.996 -0.014 -1.414 0.00 0.00 -0.014 A ATOM 16 C LIG 1 1.945 0.610 -2.065 0.00 0.00 +0.019 A ATOM 17 C LIG 1 0.681 0.006 -1.987 0.00 0.00 +0.040 A ATOM 18 C LIG 1 0.482 -1.205 -1.298 0.00 0.00 +0.052 A ATOM 19 C LIG 1 1.550 -1.808 -0.643 0.00 0.00 +0.137 A ATOM 20 F LIG 1 1.359 -2.948 0.029 0.00 0.00 -0.205 F ATOM 21 C LIG 1 4.425 0.398 -1.303 0.00 0.00 +0.144 C BRANCH 11 28 ATOM 22 O LIG 1 7.846 -2.801 3.182 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 7.392 -2.201 2.209 0.00 0.00 +0.219 C ATOM 24 N LIG 1 6.971 -0.904 2.330 0.00 0.00 -0.255 N ATOM 25 H LIG 1 6.979 -0.536 3.271 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 6.397 -0.103 1.378 0.00 0.00 +0.240 C ATOM 27 O LIG 1 5.891 0.976 1.688 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 6.388 -0.620 -0.062 0.00 0.00 +0.163 C ATOM 29 C LIG 1 7.251 -1.861 -0.284 0.00 0.00 +0.041 C ATOM 30 C LIG 1 7.241 -2.857 0.861 0.00 0.00 +0.098 C ENDBRANCH 11 28 ENDBRANCH 1 17 BRANCH 5 31 ATOM 31 C LIG 1 -3.737 0.815 0.619 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -4.926 -0.010 0.109 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -4.750 -1.165 -0.672 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -5.848 -1.908 -1.109 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.139 -1.514 -0.765 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.333 -0.379 0.018 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.236 0.367 0.455 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -3.178 0.180 1.900 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -2.378 -0.976 1.862 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -1.875 -1.537 3.037 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.172 -0.957 4.268 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.971 0.182 4.327 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -3.473 0.747 3.152 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 5 31 TORSDOF 5