REMARK Name = BDB045549 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.569 -0.795 -2.558 0.00 0.00 +0.029 A ATOM 2 C LIG 1 -4.024 -1.264 -3.804 0.00 0.00 -0.035 A ATOM 3 C LIG 1 -5.485 -1.512 -4.069 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -3.090 -1.487 -4.828 0.00 0.00 +0.005 A ATOM 5 C LIG 1 -1.730 -1.260 -4.612 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.280 -0.814 -3.365 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -2.204 -0.566 -2.343 0.00 0.00 +0.030 A ENDROOT BRANCH 6 8 ATOM 8 C LIG 1 0.181 -0.587 -3.177 0.00 0.00 +0.248 C ATOM 9 N LIG 1 0.661 -0.898 -1.917 0.00 0.00 -0.281 N ATOM 10 H LIG 1 0.015 -1.338 -1.275 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 0.834 -0.192 -4.134 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 1.983 -0.758 -1.446 0.00 0.00 +0.034 A ATOM 13 C LIG 1 3.019 -0.178 -2.180 0.00 0.00 +0.036 A ATOM 14 C LIG 1 4.324 -0.065 -1.652 0.00 0.00 +0.061 A ATOM 15 C LIG 1 4.586 -0.543 -0.348 0.00 0.00 -0.022 A ATOM 16 C LIG 1 3.535 -1.126 0.381 0.00 0.00 +0.007 A ATOM 17 C LIG 1 2.252 -1.228 -0.159 0.00 0.00 +0.023 A BRANCH 14 18 ATOM 18 C LIG 1 5.406 0.568 -2.499 0.00 0.00 +0.418 C ATOM 19 F LIG 1 6.450 -0.280 -2.725 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.990 0.971 -3.731 0.00 0.00 -0.166 F ATOM 21 F LIG 1 5.947 1.675 -1.915 0.00 0.00 -0.166 F ENDBRANCH 14 18 BRANCH 15 22 ATOM 22 C LIG 1 5.965 -0.478 0.291 0.00 0.00 +0.120 C BRANCH 22 23 ATOM 23 N LIG 1 5.958 0.197 1.598 0.00 0.00 -0.296 NA ATOM 24 C LIG 1 7.212 -0.097 2.328 0.00 0.00 +0.100 C ATOM 25 C LIG 1 7.573 0.973 3.381 0.00 0.00 +0.099 C ATOM 26 N LIG 1 7.769 2.325 2.820 0.00 0.00 -0.303 NA ATOM 27 C LIG 1 9.182 2.650 2.647 0.00 0.00 +0.105 C ATOM 28 C LIG 1 7.034 2.495 1.549 0.00 0.00 +0.099 C ATOM 29 C LIG 1 5.738 1.658 1.490 0.00 0.00 +0.100 C ENDBRANCH 22 23 ENDBRANCH 15 22 ENDBRANCH 9 12 ENDBRANCH 6 8 BRANCH 1 31 ATOM 30 C LIG 1 -5.249 -0.310 -0.588 0.00 0.00 -0.039 C ATOM 31 C LIG 1 -4.480 -0.532 -1.483 0.00 0.00 -0.059 C BRANCH 30 38 ATOM 32 N LIG 1 -7.021 0.967 2.096 0.00 0.00 -0.245 N ATOM 33 C LIG 1 -7.865 -0.089 1.876 0.00 0.00 +0.164 A ATOM 34 C LIG 1 -7.335 -0.787 0.805 0.00 0.00 +0.094 A ATOM 35 C LIG 1 -8.027 -1.926 0.384 0.00 0.00 +0.131 A ATOM 36 N LIG 1 -9.155 -2.272 1.040 0.00 0.00 -0.220 NA ATOM 37 C LIG 1 -9.567 -1.501 2.067 0.00 0.00 +0.225 A ATOM 38 C LIG 1 -6.180 -0.057 0.459 0.00 0.00 +0.148 A ATOM 39 N LIG 1 -8.984 -0.393 2.558 0.00 0.00 -0.216 NA ATOM 40 N LIG 1 -5.969 1.006 1.244 0.00 0.00 -0.160 NA BRANCH 35 41 ATOM 41 N LIG 1 -7.633 -2.746 -0.663 0.00 0.00 -0.342 N ATOM 42 H LIG 1 -6.639 -2.784 -0.838 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -8.114 -3.638 -0.622 0.00 0.00 +0.144 HD ENDBRANCH 35 41 BRANCH 32 45 ATOM 44 C LIG 1 -6.454 1.606 4.404 0.00 0.00 +0.029 C ATOM 45 C LIG 1 -7.163 1.985 3.117 0.00 0.00 +0.142 C ENDBRANCH 32 45 ENDBRANCH 30 38 ENDBRANCH 1 31 TORSDOF 9