REMARK Name = BDB035822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.098 -0.530 -1.501 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.471 0.361 -0.584 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.031 1.046 0.288 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.917 0.375 -0.839 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.904 1.090 -0.186 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.228 0.937 -0.623 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.511 0.059 -1.696 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.493 -0.666 -2.348 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.189 -0.486 -1.894 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.917 -1.106 -2.373 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.833 -0.611 -0.870 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -2.451 -0.309 -0.773 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.476 -0.860 -1.622 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.909 -1.756 -2.606 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.259 -2.079 -2.739 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.202 -1.512 -1.884 0.00 0.00 +0.005 A BRANCH 11 19 ATOM 17 C LIG 1 -6.513 1.510 0.286 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -4.990 1.624 0.061 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -4.897 0.059 0.133 0.00 0.00 +0.060 C ATOM 20 C LIG 1 -6.413 0.066 -0.258 0.00 0.00 +0.051 C BRANCH 19 21 ATOM 21 C LIG 1 -4.689 -0.478 1.619 0.00 0.00 +0.144 A ATOM 22 N LIG 1 -4.614 -1.777 2.044 0.00 0.00 -0.320 N ATOM 23 C LIG 1 -4.696 -2.977 1.260 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -4.462 -1.722 3.396 0.00 0.00 +0.224 A ATOM 25 N LIG 1 -4.463 -0.471 3.788 0.00 0.00 -0.138 NA ATOM 26 N LIG 1 -4.606 0.313 2.670 0.00 0.00 -0.134 NA ENDBRANCH 19 21 BRANCH 17 28 ATOM 27 C LIG 1 -7.397 3.741 -0.034 0.00 0.00 +0.194 C ATOM 28 O LIG 1 -7.347 2.396 -0.491 0.00 0.00 -0.380 OA ENDBRANCH 17 28 ENDBRANCH 11 19 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 3.793 -1.602 -3.487 0.00 0.00 +0.418 C ATOM 30 F LIG 1 5.113 -1.673 -3.808 0.00 0.00 -0.166 F ATOM 31 F LIG 1 3.398 -2.878 -3.222 0.00 0.00 -0.166 F ATOM 32 F LIG 1 3.144 -1.246 -4.630 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 5.345 1.687 0.075 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 5.648 1.100 1.382 0.00 0.00 -0.293 NA ATOM 35 C LIG 1 6.786 1.816 2.022 0.00 0.00 +0.120 C ATOM 36 C LIG 1 7.311 0.424 2.487 0.00 0.00 +0.089 C ATOM 37 C LIG 1 8.815 0.238 2.434 0.00 0.00 +0.044 C ATOM 38 C LIG 1 6.521 -0.100 1.250 0.00 0.00 +0.120 C BRANCH 36 39 ATOM 39 O LIG 1 6.822 -0.028 3.776 0.00 0.00 -0.386 OA ATOM 40 H LIG 1 5.860 0.128 3.721 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8