REMARK Name = BDB006751 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.124 0.073 -1.719 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.247 -0.436 -0.269 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -4.781 -0.384 0.053 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -5.199 0.879 -0.781 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -4.382 0.787 -2.028 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -4.888 0.302 -2.770 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.521 -1.742 0.039 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -1.765 -1.847 1.219 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -1.706 -0.795 2.051 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -1.073 -3.015 1.540 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.139 -3.116 2.983 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -1.129 -4.113 0.685 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.877 -4.034 -0.488 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -2.566 -2.860 -0.811 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -4.960 -0.314 1.582 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -4.561 0.817 2.316 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -4.017 1.869 1.691 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.679 0.892 3.703 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -5.194 -0.189 4.402 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.347 -0.113 6.112 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -5.578 -1.339 3.721 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -5.455 -1.406 2.328 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -0.701 0.322 -1.752 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -0.730 -0.683 -1.613 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.897 1.013 -1.872 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -2.001 2.221 -2.059 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 1.651 -0.093 -1.504 0.00 0.00 +0.142 A ATOM 28 C LIG 1 0.614 0.836 -1.742 0.00 0.00 +0.076 A ATOM 29 C LIG 1 0.924 2.181 -1.938 0.00 0.00 +0.028 A ATOM 30 C LIG 1 2.255 2.607 -1.901 0.00 0.00 +0.017 A ATOM 31 C LIG 1 3.288 1.692 -1.666 0.00 0.00 +0.063 A ATOM 32 C LIG 1 2.981 0.337 -1.470 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 2.230 -2.339 -0.928 0.00 0.00 +0.277 C ATOM 34 O LIG 1 1.238 -1.395 -1.319 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 4.685 2.205 -1.635 0.00 0.00 +0.342 C ATOM 36 O LIG 1 4.982 3.368 -1.853 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 5.548 1.209 -1.330 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 6.932 1.596 -1.235 0.00 0.00 +0.369 C ATOM 39 C LIG 1 7.541 1.591 -2.635 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 40 O LIG 1 7.595 0.604 -0.434 0.00 0.00 -0.411 OA BRANCH 40 41 ATOM 41 C LIG 1 8.755 1.003 0.145 0.00 0.00 +0.406 C ATOM 42 N LIG 1 9.324 0.007 0.908 0.00 0.00 -0.263 N ATOM 43 C LIG 1 10.610 0.227 1.564 0.00 0.00 +0.139 C ATOM 44 C LIG 1 11.391 -1.086 1.673 0.00 0.00 +0.179 C ATOM 45 O LIG 1 10.690 -2.128 2.369 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 9.263 -1.985 2.361 0.00 0.00 +0.179 C ATOM 47 C LIG 1 8.725 -1.313 1.095 0.00 0.00 +0.139 C ATOM 48 O LIG 1 9.247 2.116 0.002 0.00 0.00 -0.226 OA ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 49 ATOM 49 C LIG 1 -5.468 -1.563 -0.544 0.00 0.00 +0.076 C ATOM 50 N LIG 1 -5.987 -2.486 -1.024 0.00 0.00 -0.196 NA ENDBRANCH 3 49 BRANCH 4 51 ATOM 51 C LIG 1 -6.671 1.077 -1.237 0.00 0.00 +0.026 C BRANCH 51 52 ATOM 52 C LIG 1 -7.753 1.607 -0.253 0.00 0.00 -0.036 C ATOM 53 C LIG 1 -9.005 1.959 -1.093 0.00 0.00 +0.010 C ATOM 54 C LIG 1 -8.183 0.559 0.779 0.00 0.00 +0.010 C ATOM 55 C LIG 1 -7.291 2.885 0.463 0.00 0.00 +0.010 C ENDBRANCH 51 52 ENDBRANCH 4 51 TORSDOF 13