REMARK Name = BDB054763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.440 -1.627 1.789 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.805 -1.417 3.212 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -0.500 -2.248 3.729 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.218 -0.676 3.599 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.010 -2.201 1.729 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 1.129 -3.252 2.703 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 0.464 -3.931 2.491 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 1.371 -2.793 0.352 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 2.847 -3.255 0.255 0.00 0.00 +0.080 C BRANCH 9 12 ATOM 10 N LIG 1 3.619 -0.987 -0.312 0.00 0.00 -0.315 N ATOM 11 H LIG 1 3.145 -1.145 -1.191 0.00 0.00 +0.149 HD ATOM 12 C LIG 1 3.786 -2.074 0.523 0.00 0.00 +0.216 C ATOM 13 O LIG 1 4.625 -2.104 1.419 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 4.539 0.135 -0.256 0.00 0.00 +0.107 C BRANCH 14 15 ATOM 15 C LIG 1 3.913 1.419 -0.824 0.00 0.00 +0.003 C ATOM 16 C LIG 1 2.799 1.926 0.098 0.00 0.00 +0.009 C BRANCH 15 18 ATOM 17 C LIG 1 4.519 3.749 -1.708 0.00 0.00 +0.004 C ATOM 18 C LIG 1 5.012 2.480 -1.027 0.00 0.00 +0.001 C ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 9 12 BRANCH 9 19 ATOM 19 C LIG 1 3.186 -3.927 -1.107 0.00 0.00 -0.005 C ATOM 20 C LIG 1 2.280 -5.127 -1.410 0.00 0.00 +0.008 C ATOM 21 C LIG 1 4.647 -4.399 -1.143 0.00 0.00 +0.008 C ENDBRANCH 9 19 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 C LIG 1 -0.580 -0.300 0.975 0.00 0.00 +0.106 C BRANCH 22 23 ATOM 23 N LIG 1 -1.936 0.005 0.460 0.00 0.00 -0.286 NA ATOM 24 C LIG 1 -2.015 1.211 -0.401 0.00 0.00 +0.033 C ATOM 25 C LIG 1 -1.062 1.100 -1.615 0.00 0.00 +0.029 C ATOM 26 C LIG 1 -1.702 2.535 0.330 0.00 0.00 +0.029 C ATOM 27 C LIG 1 -3.455 1.247 -0.982 0.00 0.00 +0.135 C ATOM 28 N LIG 1 -4.501 1.284 0.029 0.00 0.00 -0.267 N ATOM 29 C LIG 1 -4.341 0.532 1.197 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -5.266 0.303 1.984 0.00 0.00 -0.274 OA ATOM 31 C LIG 1 -2.932 0.037 1.558 0.00 0.00 +0.181 C BRANCH 28 32 ATOM 32 C LIG 1 -5.737 1.979 -0.238 0.00 0.00 +0.057 A ATOM 33 C LIG 1 -6.359 2.079 -1.504 0.00 0.00 +0.062 A ATOM 34 CL LIG 1 -5.851 1.207 -2.913 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -7.529 2.841 -1.673 0.00 0.00 +0.024 A ATOM 36 C LIG 1 -8.101 3.511 -0.595 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -7.506 3.409 0.651 0.00 0.00 +0.125 A ATOM 38 F LIG 1 -8.046 4.057 1.691 0.00 0.00 -0.205 F ATOM 39 C LIG 1 -6.348 2.659 0.835 0.00 0.00 +0.063 A ENDBRANCH 28 32 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 13