REMARK Name = BDB011839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.143 0.893 -1.458 0.00 0.00 +0.180 C ATOM 2 C LIG 1 1.168 -0.180 -1.806 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.995 -0.847 -3.177 0.00 0.00 +0.031 C ATOM 4 N LIG 1 1.292 -1.147 -0.720 0.00 0.00 -0.261 N ATOM 5 C LIG 1 2.383 -0.995 0.173 0.00 0.00 +0.251 C ATOM 6 O LIG 1 2.299 -1.090 1.397 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.159 -1.946 -0.312 0.00 0.00 +0.058 A ATOM 8 C LIG 1 -1.225 -1.749 -0.616 0.00 0.00 +0.058 A ATOM 9 C LIG 1 -2.086 -2.785 -0.164 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -1.681 -3.911 0.560 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -0.355 -4.075 0.860 0.00 0.00 +0.002 A ATOM 12 N LIG 1 -1.863 -0.628 -1.331 0.00 0.00 -0.264 N ATOM 13 C LIG 1 0.542 -3.114 0.417 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.218 0.455 -1.925 0.00 0.00 +0.242 C ATOM 15 O LIG 1 -1.735 1.104 -2.845 0.00 0.00 -0.273 OA ENDROOT BRANCH 5 16 ATOM 16 C LIG 1 3.727 -0.712 -0.392 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.219 -1.456 -1.468 0.00 0.00 +0.014 A ATOM 18 C LIG 1 5.493 -1.184 -1.973 0.00 0.00 +0.012 A ATOM 19 C LIG 1 6.288 -0.180 -1.400 0.00 0.00 +0.017 A ATOM 20 C LIG 1 5.798 0.545 -0.305 0.00 0.00 +0.012 A ATOM 21 C LIG 1 4.524 0.272 0.203 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 7.640 0.073 -1.982 0.00 0.00 +0.160 C ATOM 23 O LIG 1 8.024 -0.589 -2.945 0.00 0.00 -0.292 OA ATOM 24 C LIG 1 8.510 1.141 -1.373 0.00 0.00 +0.091 C ENDBRANCH 19 22 ENDBRANCH 5 16 BRANCH 1 26 ATOM 25 C LIG 1 1.114 2.058 0.498 0.00 0.00 +0.230 C ATOM 26 N LIG 1 0.110 1.285 -0.042 0.00 0.00 -0.301 N ATOM 27 H LIG 1 -0.409 0.684 0.589 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 2.012 2.533 -0.201 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 1.101 2.199 2.044 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -0.268 2.605 2.578 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 2.790 2.879 3.653 0.00 0.00 +0.101 C ATOM 32 N LIG 1 2.087 3.235 2.429 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 2.764 3.319 1.662 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 12 34 ATOM 34 C LIG 1 -3.322 -0.693 -1.672 0.00 0.00 +0.153 C BRANCH 34 35 ATOM 35 C LIG 1 -4.322 -0.482 -0.520 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.312 0.683 0.318 0.00 0.00 -0.009 A ATOM 37 C LIG 1 -5.163 0.742 1.459 0.00 0.00 -0.003 A ATOM 38 C LIG 1 -5.101 1.874 2.318 0.00 0.00 +0.026 A ATOM 39 C LIG 1 -4.268 2.957 2.038 0.00 0.00 +0.016 A ATOM 40 C LIG 1 -3.496 2.941 0.891 0.00 0.00 +0.002 A ATOM 41 BR LIG 1 -6.151 2.029 3.905 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -6.058 -0.324 1.675 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -6.164 -1.389 0.785 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -3.524 1.826 0.054 0.00 0.00 +0.009 A ATOM 45 C LIG 1 -5.327 -1.462 -0.322 0.00 0.00 +0.125 A BRANCH 45 46 ATOM 46 O LIG 1 -5.396 -2.470 -1.251 0.00 0.00 -0.495 OA ATOM 47 C LIG 1 -6.556 -3.297 -1.243 0.00 0.00 +0.277 C ENDBRANCH 45 46 ENDBRANCH 34 35 ENDBRANCH 12 34 TORSDOF 8