REMARK Name = BDB051229 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.020 -0.121 1.729 0.00 0.00 -0.339 N ATOM 2 C LIG 1 -1.329 -1.337 1.143 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -2.699 -1.336 0.891 0.00 0.00 +0.011 A ATOM 4 C LIG 1 -3.276 -2.474 0.291 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.478 -3.578 -0.036 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -1.110 -3.565 0.219 0.00 0.00 +0.132 A ATOM 7 C LIG 1 -3.220 -0.078 1.320 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -0.520 -2.439 0.809 0.00 0.00 +0.072 A ATOM 9 C LIG 1 -2.172 0.627 1.907 0.00 0.00 +0.028 A ATOM 10 C LIG 1 -2.187 1.931 2.634 0.00 0.00 +0.064 C ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -4.615 0.344 1.208 0.00 0.00 +0.195 C ATOM 12 O LIG 1 -5.544 -0.384 1.545 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 -4.925 1.684 0.629 0.00 0.00 +0.022 A ATOM 14 C LIG 1 -4.069 2.316 -0.284 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -4.403 3.569 -0.808 0.00 0.00 +0.021 A ATOM 16 C LIG 1 -5.596 4.184 -0.430 0.00 0.00 +0.041 A ATOM 17 CL LIG 1 -6.002 5.726 -1.076 0.00 0.00 -0.084 Cl ATOM 18 C LIG 1 -6.463 3.556 0.461 0.00 0.00 +0.021 A ATOM 19 C LIG 1 -6.131 2.304 0.987 0.00 0.00 +0.013 A ENDBRANCH 11 13 ENDBRANCH 7 11 BRANCH 1 20 ATOM 20 C LIG 1 0.330 0.262 2.148 0.00 0.00 +0.157 C BRANCH 20 23 ATOM 21 C LIG 1 3.285 0.343 -0.271 0.00 0.00 +0.122 A ATOM 22 C LIG 1 2.444 0.004 0.794 0.00 0.00 +0.051 A ATOM 23 C LIG 1 1.212 0.648 0.983 0.00 0.00 -0.024 A ATOM 24 C LIG 1 0.849 1.670 0.096 0.00 0.00 +0.005 A ATOM 25 C LIG 1 1.693 2.025 -0.958 0.00 0.00 +0.004 A ATOM 26 C LIG 1 2.911 1.366 -1.140 0.00 0.00 +0.046 A BRANCH 21 27 ATOM 27 O LIG 1 4.450 -0.370 -0.330 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 5.134 -0.436 -1.590 0.00 0.00 +0.281 C BRANCH 28 30 ATOM 29 C LIG 1 6.650 1.051 -3.001 0.00 0.00 +0.008 C ATOM 30 C LIG 1 6.255 0.614 -1.597 0.00 0.00 +0.053 C ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 C LIG 1 5.716 -1.847 -1.688 0.00 0.00 +0.346 C ATOM 32 O LIG 1 5.711 -2.722 -0.836 0.00 0.00 -0.247 OA BRANCH 31 33 ATOM 33 O LIG 1 6.264 -2.108 -2.896 0.00 0.00 -0.478 OA ATOM 34 H LIG 1 6.558 -3.040 -2.817 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 21 27 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 6 35 ATOM 35 O LIG 1 -0.227 -4.573 -0.054 0.00 0.00 -0.406 OA BRANCH 35 36 ATOM 36 C LIG 1 -0.747 -5.782 -0.582 0.00 0.00 +0.575 C ATOM 37 F LIG 1 -1.643 -6.338 0.260 0.00 0.00 -0.133 F ATOM 38 F LIG 1 0.270 -6.658 -0.747 0.00 0.00 -0.133 F ATOM 39 F LIG 1 -1.321 -5.581 -1.788 0.00 0.00 -0.133 F ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 11