REMARK Name = BDB062530 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.659 0.575 -0.138 0.00 0.00 +0.250 C ATOM 2 N LIG 1 -0.669 0.200 -0.195 0.00 0.00 -0.279 N ATOM 3 H LIG 1 -1.027 -0.117 -1.089 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 1.250 0.911 0.882 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 11 ATOM 5 C LIG 1 1.788 0.465 -3.697 0.00 0.00 +0.090 A ATOM 6 N LIG 1 2.990 0.536 -3.008 0.00 0.00 -0.312 N ATOM 7 C LIG 1 2.715 0.507 -1.637 0.00 0.00 +0.062 A ATOM 8 C LIG 1 3.832 0.487 -0.740 0.00 0.00 +0.073 A ATOM 9 C LIG 1 5.090 0.540 -1.224 0.00 0.00 +0.137 A ATOM 10 C LIG 1 5.338 0.677 -2.646 0.00 0.00 +0.064 A ATOM 11 C LIG 1 1.341 0.533 -1.441 0.00 0.00 +0.063 A ATOM 12 C LIG 1 4.298 0.660 -3.495 0.00 0.00 +0.095 A ATOM 13 C LIG 1 0.776 0.535 -2.748 0.00 0.00 +0.044 A BRANCH 5 15 ATOM 14 C LIG 1 2.563 -0.349 -5.996 0.00 0.00 +0.093 C ATOM 15 C LIG 1 1.559 0.368 -5.130 0.00 0.00 +0.177 C ATOM 16 O LIG 1 0.540 0.824 -5.651 0.00 0.00 -0.291 OA ENDBRANCH 5 15 BRANCH 9 17 ATOM 17 O LIG 1 6.252 0.583 -0.436 0.00 0.00 -0.411 OA BRANCH 17 18 ATOM 18 C LIG 1 6.381 -0.325 0.587 0.00 0.00 +0.408 C ATOM 19 N LIG 1 7.494 -0.072 1.384 0.00 0.00 -0.273 N ATOM 20 C LIG 1 8.276 1.147 1.268 0.00 0.00 +0.135 C ATOM 21 C LIG 1 7.673 -0.852 2.593 0.00 0.00 +0.135 C ATOM 22 O LIG 1 5.620 -1.268 0.779 0.00 0.00 -0.226 OA ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 1 11 BRANCH 2 23 ATOM 23 C LIG 1 -1.608 0.142 0.861 0.00 0.00 +0.070 A ATOM 24 C LIG 1 -2.896 -0.308 0.532 0.00 0.00 +0.152 A ATOM 25 F LIG 1 -3.127 -0.661 -0.746 0.00 0.00 -0.203 F ATOM 26 C LIG 1 -3.911 -0.405 1.490 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -3.606 -0.043 2.809 0.00 0.00 +0.017 A ATOM 28 C LIG 1 -2.322 0.409 3.175 0.00 0.00 -0.017 A ATOM 29 C LIG 1 -1.333 0.502 2.182 0.00 0.00 +0.032 A BRANCH 26 30 ATOM 30 C LIG 1 -5.248 -0.869 1.160 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -5.884 -0.689 -0.052 0.00 0.00 +0.117 A ATOM 32 N LIG 1 -7.110 -1.269 0.073 0.00 0.00 -0.268 N ATOM 33 N LIG 1 -7.347 -1.790 1.284 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 -6.210 -1.552 1.945 0.00 0.00 +0.143 A BRANCH 32 35 ATOM 35 C LIG 1 -8.123 -1.284 -1.002 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -7.866 -1.925 -2.346 0.00 0.00 +0.029 C ATOM 37 C LIG 1 -8.846 -2.550 -1.399 0.00 0.00 +0.029 C ENDBRANCH 32 35 ENDBRANCH 26 30 BRANCH 28 38 ATOM 38 C LIG 1 -2.084 0.788 4.625 0.00 0.00 +0.142 C ATOM 39 C LIG 1 -0.647 1.096 5.032 0.00 0.00 +0.043 C BRANCH 38 40 ATOM 40 O LIG 1 -2.878 1.936 4.927 0.00 0.00 -0.387 OA ATOM 41 H LIG 1 -2.789 2.551 4.178 0.00 0.00 +0.210 HD ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 2 23 TORSDOF 9