REMARK Name = BDB036121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.307 -2.281 1.165 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -3.465 -1.576 0.297 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -3.213 -2.055 -0.944 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.766 -3.240 -1.241 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.526 -3.979 -0.415 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.797 -3.491 0.817 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.832 -0.362 0.685 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -1.983 0.407 -0.198 0.00 0.00 +0.115 C ATOM 9 C LIG 1 -0.782 0.068 0.709 0.00 0.00 +0.004 C ATOM 10 C LIG 1 0.074 1.268 1.124 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.018 1.648 -0.020 0.00 0.00 +0.085 C ATOM 12 N LIG 1 1.868 0.541 -0.483 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 1.043 -0.617 -0.868 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.101 -1.096 0.240 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.849 -0.325 1.747 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 2.938 0.162 0.455 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.049 1.225 0.637 0.00 0.00 +0.003 C ATOM 18 C LIG 1 4.739 1.610 -0.687 0.00 0.00 +0.005 C ATOM 19 C LIG 1 5.960 0.737 -0.976 0.00 0.00 +0.007 C ATOM 20 C LIG 1 7.058 0.864 0.117 0.00 0.00 -0.022 C ATOM 21 C LIG 1 7.830 -0.471 0.287 0.00 0.00 +0.021 C ATOM 22 C LIG 1 8.920 -0.514 -0.804 0.00 0.00 +0.024 C ATOM 23 C LIG 1 10.216 -1.116 -0.258 0.00 0.00 +0.019 C ATOM 24 C LIG 1 8.480 -1.261 -2.063 0.00 0.00 +0.019 C ATOM 25 C LIG 1 9.112 0.963 -1.102 0.00 0.00 +0.139 C ATOM 26 O LIG 1 9.959 1.406 -1.869 0.00 0.00 -0.297 OA ATOM 27 C LIG 1 8.168 1.839 -0.320 0.00 0.00 +0.081 C ATOM 28 C LIG 1 6.447 1.331 1.460 0.00 0.00 +0.007 C ATOM 29 C LIG 1 5.066 0.727 1.687 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 30 ATOM 30 O LIG 1 -4.585 -1.914 2.457 0.00 0.00 -0.434 OA BRANCH 30 32 ATOM 31 C LIG 1 -6.264 -0.124 2.057 0.00 0.00 +0.082 A ATOM 32 C LIG 1 -5.158 -0.689 2.709 0.00 0.00 +0.143 A ATOM 33 C LIG 1 -4.618 -0.033 3.829 0.00 0.00 +0.050 A ATOM 34 C LIG 1 -5.145 1.179 4.272 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -6.247 1.716 3.625 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -6.778 2.863 4.067 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -6.824 1.068 2.541 0.00 0.00 +0.055 A BRANCH 31 39 ATOM 38 N LIG 1 -6.855 -0.389 -0.354 0.00 0.00 -0.292 N ATOM 39 C LIG 1 -7.005 -0.811 0.984 0.00 0.00 +0.251 C ATOM 40 O LIG 1 -7.754 -1.713 1.355 0.00 0.00 -0.270 OA BRANCH 38 42 ATOM 41 C LIG 1 -5.362 0.794 -2.020 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -6.195 0.887 -0.740 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -7.214 2.023 -0.890 0.00 0.00 +0.028 C ENDBRANCH 38 42 BRANCH 38 44 ATOM 44 C LIG 1 -7.734 -1.002 -1.341 0.00 0.00 +0.077 C ATOM 45 C LIG 1 -7.867 -2.502 -1.473 0.00 0.00 +0.024 C ATOM 46 C LIG 1 -7.210 -1.718 -2.561 0.00 0.00 +0.024 C ENDBRANCH 38 44 ENDBRANCH 31 39 ENDBRANCH 30 32 ENDBRANCH 1 30 TORSDOF 8