REMARK Name = BDB011775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.303 -0.112 -0.108 0.00 0.00 +0.177 C ATOM 2 C LIG 1 -0.212 -0.982 0.508 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -0.325 -2.212 0.349 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 0.932 -0.447 1.116 0.00 0.00 -0.264 N ATOM 5 C LIG 1 1.200 0.935 1.538 0.00 0.00 +0.058 A ATOM 6 C LIG 1 0.560 2.120 1.080 0.00 0.00 +0.059 A ATOM 7 C LIG 1 1.088 3.392 1.427 0.00 0.00 +0.045 A ATOM 8 C LIG 1 2.178 3.526 2.273 0.00 0.00 +0.043 A ATOM 9 C LIG 1 2.745 2.399 2.823 0.00 0.00 +0.022 A ATOM 10 CL LIG 1 2.768 5.084 2.694 0.00 0.00 -0.083 Cl ATOM 11 N LIG 1 -0.685 2.150 0.385 0.00 0.00 -0.263 N ATOM 12 C LIG 1 -0.906 3.052 -0.669 0.00 0.00 +0.251 C ATOM 13 O LIG 1 -0.052 3.767 -1.187 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 2.250 1.140 2.468 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -1.619 1.091 0.738 0.00 0.00 +0.145 C ENDROOT BRANCH 12 16 ATOM 16 C LIG 1 -2.259 3.137 -1.256 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -2.460 2.692 -2.566 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -3.731 2.782 -3.137 0.00 0.00 +0.019 A ATOM 19 C LIG 1 -4.793 3.332 -2.406 0.00 0.00 +0.052 A ATOM 20 C LIG 1 -4.577 3.799 -1.103 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -3.307 3.711 -0.528 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 -6.098 3.420 -2.994 0.00 0.00 +0.099 C ATOM 23 N LIG 1 -7.156 3.487 -3.468 0.00 0.00 -0.191 NA ENDBRANCH 19 22 ENDBRANCH 12 16 BRANCH 1 25 ATOM 24 C LIG 1 -3.345 -1.381 0.545 0.00 0.00 +0.230 C ATOM 25 N LIG 1 -2.476 -0.933 -0.435 0.00 0.00 -0.301 N ATOM 26 H LIG 1 -2.333 -1.657 -1.140 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 -3.413 -0.880 1.663 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.248 -2.541 0.052 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -4.781 -3.333 1.243 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 -4.274 -4.327 -1.622 0.00 0.00 +0.101 C ATOM 31 N LIG 1 -3.455 -3.368 -0.894 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 -2.734 -3.868 -0.366 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 1 25 BRANCH 4 33 ATOM 33 C LIG 1 1.997 -1.474 1.366 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 C LIG 1 3.379 -1.189 0.760 0.00 0.00 +0.020 A ATOM 35 C LIG 1 3.558 -0.894 -0.631 0.00 0.00 -0.010 A ATOM 36 C LIG 1 4.851 -0.536 -1.095 0.00 0.00 -0.016 A ATOM 37 C LIG 1 5.063 -0.193 -2.441 0.00 0.00 +0.023 A ATOM 38 C LIG 1 4.016 -0.229 -3.355 0.00 0.00 +0.018 A ATOM 39 C LIG 1 2.752 -0.619 -2.946 0.00 0.00 +0.016 A ATOM 40 BR LIG 1 4.323 0.227 -5.162 0.00 0.00 -0.050 Br ATOM 41 C LIG 1 5.934 -0.537 -0.213 0.00 0.00 +0.012 A ATOM 42 C LIG 1 5.776 -0.916 1.117 0.00 0.00 +0.046 A ATOM 43 C LIG 1 2.533 -0.953 -1.606 0.00 0.00 +0.010 A ATOM 44 C LIG 1 4.516 -1.259 1.605 0.00 0.00 +0.125 A BRANCH 44 45 ATOM 45 O LIG 1 4.290 -1.658 2.900 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 5.422 -1.896 3.728 0.00 0.00 +0.277 C ENDBRANCH 44 45 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 8