REMARK Name = BDB039545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.699 1.055 0.600 0.00 0.00 -0.281 N ATOM 2 C LIG 1 3.523 1.793 0.633 0.00 0.00 +0.248 C ATOM 3 O LIG 1 3.390 2.979 0.864 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.430 0.863 0.330 0.00 0.00 +0.045 A ATOM 5 C LIG 1 1.062 1.101 0.286 0.00 0.00 +0.014 A ATOM 6 C LIG 1 0.218 0.036 -0.051 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.776 -1.219 -0.313 0.00 0.00 +0.010 A ATOM 8 C LIG 1 0.134 -2.503 -0.768 0.00 0.00 +0.098 C ATOM 9 C LIG 1 -1.095 -2.979 -0.002 0.00 0.00 +0.274 C ATOM 10 F LIG 1 -1.312 -4.293 -0.322 0.00 0.00 -0.203 F ATOM 11 F LIG 1 -0.884 -2.961 1.338 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -2.374 -2.192 -0.341 0.00 0.00 +0.161 C ATOM 13 N LIG 1 -2.385 -1.577 -1.694 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 -1.653 -2.417 -2.642 0.00 0.00 +0.086 C ATOM 15 C LIG 1 -0.155 -2.457 -2.294 0.00 0.00 +0.036 C ATOM 16 C LIG 1 1.326 -3.435 -0.451 0.00 0.00 +0.246 C ATOM 17 O LIG 1 2.556 -2.682 -0.564 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 2.157 -1.412 -0.255 0.00 0.00 +0.130 A ATOM 19 C LIG 1 2.994 -0.379 0.057 0.00 0.00 +0.024 A ATOM 20 C LIG 1 4.474 -0.317 0.153 0.00 0.00 +0.148 C ENDROOT BRANCH 1 27 ATOM 21 O LIG 1 10.034 1.995 -0.238 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 8.841 1.981 0.050 0.00 0.00 +0.219 C ATOM 23 N LIG 1 7.883 2.267 -0.888 0.00 0.00 -0.255 N ATOM 24 H LIG 1 8.236 2.398 -1.827 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 6.552 1.919 -0.817 0.00 0.00 +0.240 C ATOM 26 O LIG 1 5.887 1.805 -1.843 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 6.010 1.693 0.605 0.00 0.00 +0.163 C ATOM 28 C LIG 1 7.038 0.904 1.410 0.00 0.00 +0.041 C ATOM 29 C LIG 1 8.350 1.675 1.446 0.00 0.00 +0.098 C ENDBRANCH 1 27 BRANCH 13 30 ATOM 30 C LIG 1 -3.747 -1.295 -2.163 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 C LIG 1 -4.343 -0.200 -1.347 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -5.384 -0.267 -0.442 0.00 0.00 +0.119 A ATOM 33 N LIG 1 -5.577 1.003 0.065 0.00 0.00 -0.240 N ATOM 34 N LIG 1 -4.705 1.885 -0.487 0.00 0.00 -0.174 NA ATOM 35 C LIG 1 -3.972 1.158 -1.329 0.00 0.00 +0.139 A BRANCH 33 36 ATOM 36 C LIG 1 -6.531 1.428 1.033 0.00 0.00 +0.065 A ATOM 37 C LIG 1 -6.564 2.778 1.420 0.00 0.00 +0.029 A ATOM 38 C LIG 1 -7.490 3.219 2.369 0.00 0.00 +0.022 A ATOM 39 C LIG 1 -8.385 2.315 2.935 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -9.526 2.856 4.103 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -8.362 0.973 2.559 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -7.437 0.525 1.609 0.00 0.00 +0.029 A ENDBRANCH 33 36 ENDBRANCH 30 31 ENDBRANCH 13 30 TORSDOF 4