REMARK Name = BDB030583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.012 0.191 -1.550 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.074 0.341 -0.527 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.283 -0.133 0.713 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.146 0.956 -0.813 0.00 0.00 +0.160 A ATOM 5 N LIG 1 0.426 1.428 -2.038 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.523 1.249 -2.964 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.710 0.650 -2.785 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.074 1.140 0.238 0.00 0.00 -0.324 N ATOM 9 H LIG 1 1.159 0.251 0.749 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.408 1.584 -0.195 0.00 0.00 +0.140 C BRANCH 10 11 ATOM 11 C LIG 1 3.347 1.670 1.041 0.00 0.00 +0.109 C ATOM 12 C LIG 1 3.699 0.287 1.659 0.00 0.00 +0.162 C ATOM 13 C LIG 1 4.975 -0.265 1.007 0.00 0.00 +0.119 C ATOM 14 N LIG 1 6.160 0.562 1.294 0.00 0.00 -0.291 NA ATOM 15 C LIG 1 5.831 1.991 1.476 0.00 0.00 +0.088 C ATOM 16 C LIG 1 4.621 2.450 0.663 0.00 0.00 +0.054 C BRANCH 12 17 ATOM 17 O LIG 1 2.625 -0.657 1.534 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 2.826 -1.386 2.151 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 2.649 2.429 2.056 0.00 0.00 -0.384 OA ATOM 20 H LIG 1 1.702 2.204 1.925 0.00 0.00 +0.210 HD ENDBRANCH 11 19 BRANCH 14 21 ATOM 21 C LIG 1 7.189 0.355 0.242 0.00 0.00 +0.180 C BRANCH 21 22 ATOM 22 C LIG 1 8.573 0.789 0.733 0.00 0.00 +0.225 C ATOM 23 O LIG 1 9.416 1.311 0.013 0.00 0.00 -0.275 OA ATOM 24 N LIG 1 8.834 0.493 2.044 0.00 0.00 -0.328 N ATOM 25 H LIG 1 9.679 0.879 2.440 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 8.029 0.366 2.648 0.00 0.00 +0.145 HD ENDBRANCH 21 22 ENDBRANCH 14 21 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 27 ATOM 27 N LIG 1 -3.277 -0.394 -1.385 0.00 0.00 -0.309 N BRANCH 27 29 ATOM 28 C LIG 1 -3.093 -2.440 -2.780 0.00 0.00 +0.024 C ATOM 29 C LIG 1 -3.791 -1.103 -2.569 0.00 0.00 +0.103 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 -3.703 -0.834 -0.053 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 C LIG 1 -5.202 -1.047 0.054 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -6.085 0.024 -0.145 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -7.464 -0.162 -0.040 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -7.989 -1.423 0.277 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -7.106 -2.496 0.470 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -5.726 -2.309 0.367 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -9.481 -1.630 0.366 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -10.149 -0.533 0.820 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.831 -2.649 1.201 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -10.034 -1.932 -0.842 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 12