REMARK Name = BDB036094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.482 -0.995 0.311 0.00 0.00 -0.311 N ATOM 2 C LIG 1 1.711 -1.878 -0.824 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.214 -1.738 -1.161 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.451 -3.048 -1.598 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -1.815 -2.795 -2.254 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -2.439 -1.580 -1.724 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 -1.669 -0.381 -2.102 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -0.150 -0.602 -2.118 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.085 -1.397 0.342 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.040 -0.095 1.957 0.00 0.00 +0.186 A ATOM 11 C LIG 1 2.285 -1.159 1.474 0.00 0.00 +0.167 A ATOM 12 N LIG 1 2.265 -2.357 2.106 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 3.001 -2.471 3.221 0.00 0.00 +0.223 A ATOM 14 N LIG 1 3.732 -1.505 3.789 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 3.723 -0.328 3.135 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 3.108 1.174 1.445 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 4.430 0.782 -0.598 0.00 0.00 +0.082 A ATOM 18 C LIG 1 3.342 1.330 0.099 0.00 0.00 +0.141 A ATOM 19 C LIG 1 2.457 2.185 -0.571 0.00 0.00 +0.050 A ATOM 20 C LIG 1 2.623 2.439 -1.933 0.00 0.00 +0.042 A ATOM 21 C LIG 1 3.675 1.845 -2.620 0.00 0.00 +0.124 A ATOM 22 F LIG 1 3.823 2.083 -3.930 0.00 0.00 -0.205 F ATOM 23 C LIG 1 4.581 1.018 -1.970 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 6.338 0.458 0.966 0.00 0.00 -0.295 N ATOM 25 C LIG 1 5.432 -0.087 0.040 0.00 0.00 +0.250 C ATOM 26 O LIG 1 5.422 -1.269 -0.297 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 7.293 -0.494 1.576 0.00 0.00 +0.070 C ATOM 28 C LIG 1 8.448 -0.848 0.633 0.00 0.00 +0.028 C ATOM 29 C LIG 1 7.833 -0.059 2.940 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 7.592 2.468 0.165 0.00 0.00 +0.024 C ATOM 31 C LIG 1 6.544 1.909 1.113 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 -3.852 -1.484 -2.120 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 -4.629 -0.362 -1.394 0.00 0.00 +0.006 C ATOM 34 C LIG 1 -4.564 -0.447 0.155 0.00 0.00 -0.006 C ATOM 35 C LIG 1 -5.210 0.829 0.737 0.00 0.00 +0.011 C ATOM 36 C LIG 1 -6.686 0.960 0.257 0.00 0.00 -0.019 C ATOM 37 C LIG 1 -7.041 -0.281 -0.611 0.00 0.00 -0.004 C ATOM 38 C LIG 1 -6.819 -1.574 0.197 0.00 0.00 +0.004 C ATOM 39 C LIG 1 -6.907 2.283 -0.512 0.00 0.00 +0.081 C ATOM 40 C LIG 1 -7.205 3.264 0.593 0.00 0.00 +0.134 C ATOM 41 O LIG 1 -7.211 4.479 0.441 0.00 0.00 -0.297 OA ATOM 42 C LIG 1 -7.498 2.580 1.899 0.00 0.00 +0.075 C ATOM 43 C LIG 1 -7.644 1.127 1.458 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -5.363 -1.657 0.670 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -6.110 -0.349 -1.840 0.00 0.00 +0.009 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8