REMARK Name = BDB028961 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.853 -0.871 -0.900 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.343 0.289 -1.449 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.634 0.469 -1.000 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.353 1.647 -1.446 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.589 2.476 -2.276 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.292 2.151 -2.648 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.208 3.685 -2.775 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.522 1.880 -1.145 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.949 -0.619 -0.139 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -1.635 1.094 -2.277 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.833 -1.440 -0.125 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.162 -0.923 0.607 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -5.120 -1.340 1.944 0.00 0.00 +0.153 A ATOM 14 F LIG 1 -3.936 -1.465 2.569 0.00 0.00 -0.203 F ATOM 15 C LIG 1 -6.296 -1.618 2.647 0.00 0.00 +0.119 A ATOM 16 CL LIG 1 -6.188 -2.146 4.291 0.00 0.00 -0.077 Cl ATOM 17 C LIG 1 -7.538 -1.458 2.022 0.00 0.00 +0.150 A ATOM 18 C LIG 1 -7.596 -1.008 0.693 0.00 0.00 +0.080 A ATOM 19 C LIG 1 -6.408 -0.781 -0.016 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -8.911 -0.769 0.048 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -9.924 -1.300 0.490 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -8.961 0.103 -1.003 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -9.886 0.358 -1.327 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -8.221 0.775 -1.173 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.678 -1.739 2.737 0.00 0.00 -0.504 OA ATOM 26 H LIG 1 -9.451 -1.707 2.129 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -0.505 -1.367 -1.151 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 1.125 -2.220 0.573 0.00 0.00 -0.283 N ATOM 29 H LIG 1 1.516 -3.108 0.874 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 0.004 -2.421 -0.190 0.00 0.00 +0.237 C ATOM 31 O LIG 1 -0.498 -3.551 -0.159 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 4.190 -0.196 0.770 0.00 0.00 +0.123 A ATOM 33 N LIG 1 3.739 1.045 1.034 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 2.405 1.209 1.204 0.00 0.00 +0.134 A ATOM 35 C LIG 1 1.467 0.195 1.082 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -0.153 0.534 1.548 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 1.930 -1.076 0.738 0.00 0.00 +0.057 A ATOM 38 C LIG 1 3.311 -1.272 0.631 0.00 0.00 +0.068 A BRANCH 32 41 ATOM 39 C LIG 1 6.249 0.273 2.900 0.00 0.00 +0.029 C ATOM 40 C LIG 1 6.437 0.493 1.392 0.00 0.00 +0.086 C ATOM 41 N LIG 1 5.575 -0.441 0.610 0.00 0.00 -0.310 N ATOM 42 C LIG 1 5.880 -0.411 -0.843 0.00 0.00 +0.122 C ATOM 43 C LIG 1 7.385 -0.640 -1.107 0.00 0.00 +0.103 C ATOM 44 N LIG 1 8.296 0.268 -0.381 0.00 0.00 -0.302 NA ATOM 45 C LIG 1 8.256 1.625 -0.920 0.00 0.00 +0.105 C ATOM 46 C LIG 1 7.941 0.240 1.055 0.00 0.00 +0.106 C ENDBRANCH 32 41 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7