REMARK Name = BDB054289 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.016 2.778 0.033 0.00 0.00 +0.035 A ATOM 2 C LIG 1 2.115 3.183 0.788 0.00 0.00 +0.023 A ATOM 3 C LIG 1 3.116 3.976 0.218 0.00 0.00 +0.005 A ATOM 4 C LIG 1 3.041 4.371 -1.122 0.00 0.00 -0.046 A ATOM 5 C LIG 1 1.901 4.029 -1.856 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.904 3.228 -1.287 0.00 0.00 +0.023 A ENDROOT BRANCH 1 11 ATOM 7 O LIG 1 0.519 1.763 2.764 0.00 0.00 -0.252 OA ATOM 8 C LIG 1 -0.096 1.366 1.782 0.00 0.00 +0.308 C ATOM 9 N LIG 1 -0.995 0.307 1.776 0.00 0.00 -0.269 N ATOM 10 H LIG 1 -1.111 -0.121 0.873 0.00 0.00 +0.156 HD ATOM 11 N LIG 1 0.033 1.882 0.500 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.711 1.659 -0.143 0.00 0.00 +0.156 HD BRANCH 9 13 ATOM 13 C LIG 1 -1.457 -0.428 2.896 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.066 -1.691 2.719 0.00 0.00 -0.012 A ATOM 15 C LIG 1 -2.548 -2.383 3.853 0.00 0.00 +0.007 A ATOM 16 C LIG 1 -2.427 -1.851 5.133 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.831 -0.610 5.302 0.00 0.00 +0.002 A ATOM 18 C LIG 1 -1.358 0.096 4.193 0.00 0.00 +0.023 A BRANCH 14 19 ATOM 19 C LIG 1 -2.242 -2.385 1.379 0.00 0.00 +0.121 C BRANCH 19 20 ATOM 20 N LIG 1 -3.647 -2.459 0.948 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 -3.814 -3.337 -0.209 0.00 0.00 +0.087 C ATOM 22 C LIG 1 -5.298 -3.653 -0.419 0.00 0.00 +0.046 C ATOM 23 C LIG 1 -6.206 -2.466 -0.091 0.00 0.00 +0.117 C ATOM 24 C LIG 1 -5.453 -1.153 -0.222 0.00 0.00 +0.046 C ATOM 25 C LIG 1 -4.237 -1.129 0.711 0.00 0.00 +0.087 C BRANCH 23 26 ATOM 26 O LIG 1 -7.329 -2.460 -0.971 0.00 0.00 -0.392 OA ATOM 27 H LIG 1 -7.858 -3.248 -0.761 0.00 0.00 +0.210 HD ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 9 13 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 4.201 5.105 -1.756 0.00 0.00 +0.054 C BRANCH 28 29 ATOM 29 C LIG 1 4.810 4.418 -2.997 0.00 0.00 +0.107 C BRANCH 29 30 ATOM 30 N LIG 1 5.163 3.013 -2.749 0.00 0.00 -0.328 N ATOM 31 H LIG 1 5.311 2.813 -1.763 0.00 0.00 +0.147 HD BRANCH 30 32 ATOM 32 C LIG 1 4.265 2.094 -3.311 0.00 0.00 +0.134 A ATOM 33 C LIG 1 3.738 1.000 -2.604 0.00 0.00 +0.098 A ATOM 34 C LIG 1 2.788 0.238 -3.265 0.00 0.00 +0.234 A ATOM 35 O LIG 1 2.303 -0.730 -2.444 0.00 0.00 -0.435 OA ATOM 36 C LIG 1 2.934 -0.605 -1.239 0.00 0.00 +0.157 A ATOM 37 N LIG 1 2.350 0.392 -4.521 0.00 0.00 -0.200 NA ATOM 38 C LIG 1 2.949 1.425 -5.119 0.00 0.00 +0.227 A ATOM 39 C LIG 1 3.861 0.419 -1.312 0.00 0.00 +0.099 A ATOM 40 CL LIG 1 4.959 0.924 -0.113 0.00 0.00 -0.079 Cl ATOM 41 N LIG 1 3.849 2.272 -4.590 0.00 0.00 -0.220 NA BRANCH 36 42 ATOM 42 C LIG 1 2.466 -1.524 -0.208 0.00 0.00 +0.019 A ATOM 43 C LIG 1 2.051 -2.822 -0.544 0.00 0.00 +0.011 A ATOM 44 C LIG 1 1.557 -3.693 0.430 0.00 0.00 +0.001 A ATOM 45 C LIG 1 1.461 -3.274 1.754 0.00 0.00 +0.000 A ATOM 46 C LIG 1 1.866 -1.988 2.104 0.00 0.00 +0.001 A ATOM 47 C LIG 1 2.369 -1.120 1.130 0.00 0.00 +0.011 A ENDBRANCH 36 42 ENDBRANCH 30 32 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 10