REMARK Name = BDB043001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.567 -1.038 0.229 0.00 0.00 +0.281 A ATOM 2 C LIG 1 -2.190 -1.036 -0.019 0.00 0.00 +0.189 A ATOM 3 N LIG 1 -1.681 -1.829 -0.989 0.00 0.00 -0.193 NA ATOM 4 C LIG 1 -2.536 -2.599 -1.680 0.00 0.00 +0.237 A ATOM 5 N LIG 1 -3.867 -2.608 -1.457 0.00 0.00 -0.110 NA ATOM 6 N LIG 1 -4.401 -1.810 -0.498 0.00 0.00 -0.104 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.313 -0.207 0.723 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.051 -0.092 0.173 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.908 -1.072 0.972 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.734 -2.114 0.162 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.832 -1.897 1.129 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.305 -0.541 1.402 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.013 -1.641 2.077 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.163 -0.666 2.116 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.207 -1.875 0.590 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.880 -3.270 0.812 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.899 -3.662 2.298 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.261 -4.407 -0.006 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.394 -1.346 -0.859 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.849 -1.143 -1.317 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.700 -0.230 -0.421 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 6.101 1.084 -0.150 0.00 0.00 -0.303 NA ATOM 23 C LIG 1 6.846 1.782 0.898 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 5.920 1.929 -1.345 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 C LIG 1 7.182 2.352 -2.121 0.00 0.00 +0.174 C BRANCH 25 26 ATOM 26 O LIG 1 6.862 3.085 -3.309 0.00 0.00 -0.382 OA ATOM 27 C LIG 1 6.499 4.435 -3.056 0.00 0.00 +0.194 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 4 28 ATOM 28 N LIG 1 -2.061 -3.443 -2.681 0.00 0.00 -0.315 N ATOM 29 H LIG 1 -2.854 -3.681 -3.267 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -0.899 -2.946 -3.383 0.00 0.00 +0.128 C ENDBRANCH 4 28 BRANCH 1 31 ATOM 31 O LIG 1 -4.079 -0.177 1.188 0.00 0.00 -0.434 OA BRANCH 31 33 ATOM 32 C LIG 1 -6.197 0.669 1.881 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -5.332 -0.420 1.698 0.00 0.00 +0.143 A ATOM 34 C LIG 1 -5.730 -1.690 2.137 0.00 0.00 +0.050 A ATOM 35 C LIG 1 -6.990 -1.867 2.714 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -7.833 -0.774 2.884 0.00 0.00 +0.124 A ATOM 37 F LIG 1 -9.030 -0.949 3.457 0.00 0.00 -0.205 F ATOM 38 C LIG 1 -7.445 0.498 2.489 0.00 0.00 +0.055 A BRANCH 32 40 ATOM 39 N LIG 1 -6.206 2.642 0.372 0.00 0.00 -0.295 N ATOM 40 C LIG 1 -5.760 2.036 1.555 0.00 0.00 +0.250 C ATOM 41 O LIG 1 -5.036 2.587 2.381 0.00 0.00 -0.270 OA BRANCH 39 42 ATOM 42 C LIG 1 -5.800 4.046 0.148 0.00 0.00 +0.070 C ATOM 43 C LIG 1 -6.874 5.005 0.667 0.00 0.00 +0.028 C ATOM 44 C LIG 1 -5.434 4.365 -1.302 0.00 0.00 +0.028 C ENDBRANCH 39 42 BRANCH 39 46 ATOM 45 C LIG 1 -6.519 1.155 -1.607 0.00 0.00 +0.024 C ATOM 46 C LIG 1 -7.175 2.026 -0.548 0.00 0.00 +0.105 C ENDBRANCH 39 46 ENDBRANCH 32 40 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 16