REMARK Name = BDB051529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.922 1.289 -1.091 0.00 0.00 +0.162 A ATOM 2 C LIG 1 2.711 0.522 -1.962 0.00 0.00 +0.164 A ATOM 3 C LIG 1 2.125 -0.533 -2.671 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.779 -0.849 -2.543 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.020 -0.083 -1.687 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -1.377 -0.462 -1.621 0.00 0.00 +0.134 A ATOM 7 N LIG 1 -1.860 -1.508 -2.315 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -0.997 -2.162 -3.095 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.300 -1.879 -3.247 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.567 0.983 -0.956 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.804 3.092 0.478 0.00 0.00 +0.277 C ATOM 12 O LIG 1 2.564 2.296 -0.419 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -2.263 0.302 -0.811 0.00 0.00 -0.296 N ATOM 14 H LIG 1 -2.193 1.275 -1.099 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.578 -0.026 -0.407 0.00 0.00 +0.075 A ATOM 16 C LIG 1 -4.506 0.982 -0.099 0.00 0.00 +0.152 A ATOM 17 C LIG 1 -5.768 0.679 0.431 0.00 0.00 +0.058 A ATOM 18 C LIG 1 -6.165 -0.649 0.646 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -5.240 -1.657 0.343 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -3.966 -1.347 -0.159 0.00 0.00 +0.027 A BRANCH 18 21 ATOM 21 C LIG 1 -7.516 -0.909 1.191 0.00 0.00 +0.110 A ATOM 22 S LIG 1 -8.140 -2.504 1.377 0.00 0.00 -0.067 S ATOM 23 C LIG 1 -9.612 -1.876 2.002 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -9.534 -0.485 2.027 0.00 0.00 +0.079 A ATOM 25 C LIG 1 -10.639 0.248 2.506 0.00 0.00 +0.029 A ATOM 26 C LIG 1 -11.783 -0.425 2.944 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -11.839 -1.815 2.910 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -10.756 -2.564 2.440 0.00 0.00 +0.017 A ATOM 29 N LIG 1 -8.344 0.049 1.564 0.00 0.00 -0.239 NA ENDBRANCH 18 21 BRANCH 16 30 ATOM 30 O LIG 1 -4.194 2.311 -0.230 0.00 0.00 -0.404 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.349 2.748 -1.577 0.00 0.00 +0.575 C ATOM 32 F LIG 1 -3.251 2.409 -2.289 0.00 0.00 -0.133 F ATOM 33 F LIG 1 -4.444 4.096 -1.582 0.00 0.00 -0.133 F ATOM 34 F LIG 1 -5.450 2.241 -2.166 0.00 0.00 -0.133 F ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 35 ATOM 35 O LIG 1 4.032 0.881 -2.056 0.00 0.00 -0.488 OA BRANCH 35 36 ATOM 36 C LIG 1 4.904 0.036 -2.803 0.00 0.00 +0.230 C BRANCH 36 37 ATOM 37 C LIG 1 6.340 0.551 -2.720 0.00 0.00 +0.056 C BRANCH 37 38 ATOM 38 C LIG 1 7.122 0.157 -1.454 0.00 0.00 +0.088 C BRANCH 38 39 ATOM 39 N LIG 1 6.752 0.939 -0.265 0.00 0.00 -0.300 NA ATOM 40 C LIG 1 7.920 1.171 0.606 0.00 0.00 +0.100 C ATOM 41 C LIG 1 8.483 -0.092 1.312 0.00 0.00 +0.099 C ATOM 42 N LIG 1 7.476 -1.134 1.590 0.00 0.00 -0.303 NA ATOM 43 C LIG 1 7.863 -1.963 2.724 0.00 0.00 +0.105 C ATOM 44 C LIG 1 6.154 -0.522 1.781 0.00 0.00 +0.099 C ATOM 45 C LIG 1 5.689 0.271 0.528 0.00 0.00 +0.100 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 11