REMARK Name = BDB042843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.620 1.240 -0.871 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.788 0.113 -0.894 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -1.612 -0.584 -2.040 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -2.285 -0.121 -3.106 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -3.072 0.973 -3.137 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -3.230 1.680 -1.996 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.085 -0.297 0.261 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.380 -0.145 0.098 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.975 -1.480 0.555 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.408 -1.466 1.138 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.912 -1.669 -0.247 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 1.617 -2.328 -0.578 0.00 0.00 +0.094 C ATOM 13 C LIG 1 -0.127 -2.152 1.357 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.374 -1.702 0.602 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.046 -2.615 -0.297 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.312 -3.095 -1.763 0.00 0.00 -0.000 C ATOM 17 C LIG 1 4.423 -1.992 -2.821 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.521 -4.030 -1.864 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.279 -2.037 0.452 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 5.780 -0.663 0.002 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 6.830 -0.120 0.973 0.00 0.00 +0.106 C BRANCH 21 22 ATOM 22 N LIG 1 7.311 1.188 0.570 0.00 0.00 -0.299 N ATOM 23 H LIG 1 7.820 1.239 -0.300 0.00 0.00 +0.150 HD ATOM 24 C LIG 1 6.598 2.319 0.881 0.00 0.00 +0.299 C ATOM 25 N LIG 1 7.181 3.432 0.323 0.00 0.00 -0.302 N ATOM 26 H LIG 1 8.186 3.371 0.249 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 6.631 4.734 0.607 0.00 0.00 +0.129 C ATOM 28 O LIG 1 5.585 2.338 1.566 0.00 0.00 -0.253 OA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 -2.805 2.046 0.229 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 -4.318 0.593 1.538 0.00 0.00 +0.082 A ATOM 31 C LIG 1 -3.228 1.466 1.402 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -2.527 1.867 2.547 0.00 0.00 +0.050 A ATOM 33 C LIG 1 -2.873 1.359 3.800 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -3.925 0.457 3.908 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -4.249 -0.036 5.111 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.651 0.065 2.792 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 -6.106 0.958 -0.143 0.00 0.00 -0.295 N ATOM 38 C LIG 1 -5.116 0.126 0.394 0.00 0.00 +0.250 C ATOM 39 O LIG 1 -4.864 -1.006 -0.014 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 -6.838 0.435 -1.315 0.00 0.00 +0.070 C ATOM 41 C LIG 1 -8.057 -0.384 -0.878 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -7.239 1.504 -2.332 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 -6.017 3.454 0.108 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -6.631 2.139 0.561 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 12