REMARK Name = BDB039559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -4.665 0.409 -0.099 0.00 0.00 -0.281 N ATOM 2 C LIG 1 -3.756 0.653 -1.114 0.00 0.00 +0.248 C ATOM 3 O LIG 1 -3.961 1.110 -2.221 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.444 0.216 -0.626 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -1.204 0.295 -1.250 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -0.087 -0.194 -0.564 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -0.262 -0.751 0.707 0.00 0.00 +0.010 A ATOM 8 C LIG 1 0.745 -1.284 1.692 0.00 0.00 +0.098 C ATOM 9 C LIG 1 1.804 -2.253 1.167 0.00 0.00 +0.274 C ATOM 10 F LIG 1 1.276 -3.105 0.253 0.00 0.00 -0.203 F ATOM 11 F LIG 1 2.229 -3.040 2.200 0.00 0.00 -0.203 F ATOM 12 C LIG 1 3.029 -1.536 0.576 0.00 0.00 +0.161 C ATOM 13 N LIG 1 3.619 -0.450 1.406 0.00 0.00 -0.292 NA ATOM 14 C LIG 1 2.888 -0.249 2.663 0.00 0.00 +0.086 C ATOM 15 C LIG 1 1.374 -0.106 2.481 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -0.258 -2.073 2.567 0.00 0.00 +0.246 C ATOM 17 O LIG 1 -1.538 -1.397 2.528 0.00 0.00 -0.490 OA ATOM 18 C LIG 1 -1.529 -0.825 1.288 0.00 0.00 +0.130 A ATOM 19 C LIG 1 -2.625 -0.336 0.637 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -4.058 -0.304 1.020 0.00 0.00 +0.148 C ENDROOT BRANCH 1 27 ATOM 21 O LIG 1 -7.804 1.683 -3.839 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -7.299 1.388 -2.757 0.00 0.00 +0.219 C ATOM 23 N LIG 1 -7.262 0.084 -2.341 0.00 0.00 -0.255 N ATOM 24 H LIG 1 -7.607 -0.592 -3.009 0.00 0.00 +0.158 HD ATOM 25 C LIG 1 -6.677 -0.437 -1.216 0.00 0.00 +0.240 C ATOM 26 O LIG 1 -6.576 -1.655 -1.067 0.00 0.00 -0.273 OA ATOM 27 C LIG 1 -6.112 0.558 -0.201 0.00 0.00 +0.163 C ATOM 28 C LIG 1 -6.615 1.984 -0.405 0.00 0.00 +0.041 C ATOM 29 C LIG 1 -6.679 2.425 -1.856 0.00 0.00 +0.098 C ENDBRANCH 1 27 BRANCH 13 30 ATOM 30 C LIG 1 3.771 0.807 0.647 0.00 0.00 +0.122 C BRANCH 30 31 ATOM 31 C LIG 1 4.805 0.721 -0.455 0.00 0.00 -0.008 A ATOM 32 C LIG 1 6.026 0.035 -0.336 0.00 0.00 +0.070 A ATOM 33 C LIG 1 6.995 -0.005 -1.329 0.00 0.00 +0.020 A ATOM 34 C LIG 1 8.030 -0.799 -0.784 0.00 0.00 +0.142 A ATOM 35 N LIG 1 7.755 -1.235 0.448 0.00 0.00 -0.181 NA ATOM 36 C LIG 1 6.770 0.678 -2.535 0.00 0.00 +0.011 A ATOM 37 C LIG 1 5.573 1.385 -2.690 0.00 0.00 +0.001 A ATOM 38 N LIG 1 6.535 -0.721 0.691 0.00 0.00 -0.277 N ATOM 39 H LIG 1 6.074 -0.932 1.569 0.00 0.00 +0.189 HD ATOM 40 C LIG 1 4.618 1.410 -1.670 0.00 0.00 +0.007 A ENDBRANCH 30 31 ENDBRANCH 13 30 TORSDOF 3