REMARK Name = BDB047188 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.681 -1.022 0.027 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -1.354 0.380 -0.634 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -0.865 1.338 0.476 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -1.884 1.475 1.617 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -2.222 0.114 2.209 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -2.630 -0.830 1.166 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.802 -1.578 1.188 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -4.035 -2.537 0.462 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.493 0.079 -1.919 0.00 0.00 +0.261 C ATOM 10 N LIG 1 0.893 0.218 -1.974 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.766 0.719 -0.915 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.228 0.845 -1.327 0.00 0.00 +0.063 C ATOM 13 C LIG 1 3.752 -0.450 -1.952 0.00 0.00 +0.178 C ATOM 14 C LIG 1 2.770 -1.043 -2.974 0.00 0.00 +0.063 C ATOM 15 C LIG 1 1.567 -0.140 -3.231 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -1.085 -0.341 -2.927 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 3.945 -1.446 -0.930 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 5.280 -1.567 -0.630 0.00 0.00 +0.216 A ATOM 19 N LIG 1 5.830 -0.582 0.103 0.00 0.00 -0.206 NA ATOM 20 C LIG 1 7.146 -0.728 0.412 0.00 0.00 +0.151 A ATOM 21 C LIG 1 7.916 -1.816 -0.004 0.00 0.00 +0.035 A ATOM 22 C LIG 1 7.304 -2.818 -0.754 0.00 0.00 +0.007 A ATOM 23 C LIG 1 5.954 -2.699 -1.065 0.00 0.00 +0.067 A BRANCH 20 24 ATOM 24 C LIG 1 7.797 0.336 1.238 0.00 0.00 +0.358 C ATOM 25 O LIG 1 8.995 0.360 1.482 0.00 0.00 -0.243 OA BRANCH 24 26 ATOM 26 O LIG 1 6.880 1.240 1.677 0.00 0.00 -0.463 OA ATOM 27 C LIG 1 7.422 2.274 2.499 0.00 0.00 +0.280 C ENDBRANCH 24 26 ENDBRANCH 20 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 28 ATOM 28 C LIG 1 -4.875 -1.191 2.114 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -5.338 -2.041 3.122 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -6.412 -1.601 3.911 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -6.961 -0.351 3.663 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -6.527 0.476 2.689 0.00 0.00 -0.262 NA ATOM 33 C LIG 1 -5.507 0.030 1.920 0.00 0.00 +0.124 A BRANCH 29 34 ATOM 34 C LIG 1 -4.715 -3.386 3.355 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -5.073 -4.322 2.439 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.072 -3.913 4.565 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.355 -3.348 3.380 0.00 0.00 -0.166 F ENDBRANCH 29 34 ENDBRANCH 7 28 BRANCH 1 38 ATOM 38 C LIG 1 -0.435 -1.830 0.461 0.00 0.00 +0.027 C BRANCH 38 40 ATOM 39 C LIG 1 0.488 -4.019 1.310 0.00 0.00 +0.004 C ATOM 40 C LIG 1 -0.771 -3.206 1.046 0.00 0.00 -0.001 C ENDBRANCH 38 40 ENDBRANCH 1 38 BRANCH 2 41 ATOM 41 O LIG 1 -2.669 0.851 -1.082 0.00 0.00 -0.475 OA BRANCH 41 42 ATOM 42 C LIG 1 -2.857 2.039 -1.725 0.00 0.00 +0.122 A ATOM 43 C LIG 1 -1.877 2.865 -2.268 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -2.234 4.069 -2.890 0.00 0.00 +0.016 A ATOM 45 C LIG 1 -3.579 4.467 -2.976 0.00 0.00 +0.055 A ATOM 46 C LIG 1 -4.561 3.621 -2.447 0.00 0.00 +0.016 A ATOM 47 C LIG 1 -4.199 2.419 -1.832 0.00 0.00 +0.046 A BRANCH 45 48 ATOM 48 C LIG 1 -3.950 5.761 -3.657 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -5.224 6.168 -3.396 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -3.148 6.799 -3.283 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -3.851 5.684 -5.014 0.00 0.00 -0.166 F ENDBRANCH 45 48 ENDBRANCH 41 42 ENDBRANCH 2 41 TORSDOF 12