REMARK Name = BDB064971 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.679 -6.650 -3.728 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -5.029 -5.769 -2.557 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -4.110 -4.790 -2.195 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -4.449 -4.016 -0.982 0.00 0.00 +0.148 C ATOM 5 C LIG 1 -3.583 -2.815 -0.868 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -3.624 -1.730 0.041 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -2.650 -0.849 -0.221 0.00 0.00 -0.155 NA ATOM 8 N LIG 1 -2.003 -1.350 -1.292 0.00 0.00 -0.263 N ATOM 9 C LIG 1 -2.521 -2.541 -1.701 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -2.095 -3.404 -2.826 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -2.692 -4.813 -2.620 0.00 0.00 +0.114 C ATOM 12 O LIG 1 -6.098 -5.925 -1.965 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 -4.551 -1.641 1.040 0.00 0.00 -0.283 N ATOM 14 C LIG 1 -5.394 -0.516 1.281 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -6.194 -0.426 2.436 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -7.039 0.682 2.628 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -7.134 1.708 1.677 0.00 0.00 -0.006 A ATOM 18 C LIG 1 -6.375 1.622 0.502 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -6.143 -1.479 3.512 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -5.515 -2.764 3.003 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -5.517 0.513 0.329 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -4.242 -2.427 2.246 0.00 0.00 +0.113 C BRANCH 17 23 ATOM 23 C LIG 1 -8.037 2.805 1.958 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -7.667 4.128 2.067 0.00 0.00 +0.116 A ATOM 25 N LIG 1 -8.807 4.817 2.359 0.00 0.00 -0.274 N ATOM 26 C LIG 1 -8.938 6.243 2.534 0.00 0.00 +0.172 C ATOM 27 N LIG 1 -9.891 4.031 2.501 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 -9.420 2.806 2.250 0.00 0.00 +0.142 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 -6.425 2.661 -0.589 0.00 0.00 +0.372 C ATOM 30 F LIG 1 -7.687 3.039 -0.938 0.00 0.00 -0.204 F ATOM 31 F LIG 1 -5.759 3.806 -0.266 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 6 13 BRANCH 8 32 ATOM 32 C LIG 1 -0.856 -0.639 -1.851 0.00 0.00 +0.108 C ATOM 33 C LIG 1 0.418 -0.972 -1.056 0.00 0.00 +0.027 C ATOM 34 C LIG 1 1.478 0.107 -1.244 0.00 0.00 +0.007 C ATOM 35 C LIG 1 1.022 1.452 -0.653 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -0.499 1.678 -0.840 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -1.088 0.879 -2.002 0.00 0.00 +0.027 C BRANCH 35 38 ATOM 38 C LIG 1 1.823 2.659 -1.206 0.00 0.00 +0.088 C BRANCH 38 39 ATOM 39 N LIG 1 3.263 2.696 -1.017 0.00 0.00 -0.294 NA ATOM 40 C LIG 1 3.802 2.424 0.318 0.00 0.00 +0.120 C ATOM 41 C LIG 1 5.229 2.038 0.060 0.00 0.00 -0.028 A ATOM 42 C LIG 1 5.410 1.826 -1.325 0.00 0.00 -0.028 A ATOM 43 C LIG 1 6.628 1.423 -1.854 0.00 0.00 +0.019 A ATOM 44 C LIG 1 7.645 1.249 -0.933 0.00 0.00 +0.050 A ATOM 45 C LIG 1 9.027 0.819 -1.131 0.00 0.00 +0.255 C ATOM 46 O LIG 1 9.505 0.523 -2.210 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 9.625 0.824 0.102 0.00 0.00 -0.222 N ATOM 48 C LIG 1 8.735 1.150 1.089 0.00 0.00 +0.255 C ATOM 49 O LIG 1 8.899 1.172 2.293 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 7.466 1.456 0.431 0.00 0.00 +0.050 A ATOM 51 C LIG 1 6.257 1.851 0.974 0.00 0.00 +0.019 A ATOM 52 C LIG 1 4.112 2.070 -2.035 0.00 0.00 +0.120 C BRANCH 47 53 ATOM 53 C LIG 1 10.963 0.299 0.325 0.00 0.00 +0.171 C ATOM 54 C LIG 1 10.862 -1.151 0.811 0.00 0.00 +0.240 C ATOM 55 O LIG 1 9.886 -1.873 0.615 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 11.981 -1.646 1.443 0.00 0.00 -0.255 N ATOM 57 H LIG 1 11.922 -2.606 1.755 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.096 -0.954 1.845 0.00 0.00 +0.219 C ATOM 59 O LIG 1 13.989 -1.508 2.479 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.187 0.492 1.415 0.00 0.00 +0.098 C ATOM 61 C LIG 1 11.807 1.121 1.295 0.00 0.00 +0.041 C ENDBRANCH 47 53 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 8 32 TORSDOF 7