REMARK Name = BDB040358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.583 -0.817 0.037 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.801 -0.963 0.252 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.602 0.131 0.590 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.074 1.359 0.708 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 0.236 1.545 0.486 0.00 0.00 +0.122 A ATOM 6 C LIG 1 1.075 0.491 0.157 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.986 -0.032 0.818 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -3.853 0.996 1.190 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -3.675 2.179 1.410 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -5.188 0.392 1.306 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -6.384 0.995 1.646 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -7.523 0.191 1.687 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -7.442 -1.182 1.389 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -6.217 -1.784 1.044 0.00 0.00 +0.060 A ATOM 15 C LIG 1 -5.091 -0.964 1.009 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -3.672 -1.301 0.684 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -6.116 -3.250 0.721 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -5.680 -3.466 -0.551 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -5.225 -3.893 1.526 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -7.289 -3.926 0.840 0.00 0.00 -0.166 F ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 1.538 -2.056 -0.318 0.00 0.00 +0.049 C ATOM 22 C LIG 1 2.879 -2.186 0.464 0.00 0.00 +0.174 C ATOM 23 O LIG 1 2.664 -3.617 0.624 0.00 0.00 -0.378 OA ATOM 24 C LIG 1 1.241 -3.402 0.410 0.00 0.00 +0.174 C BRANCH 21 25 ATOM 25 C LIG 1 1.653 -2.277 -1.841 0.00 0.00 +0.092 C BRANCH 25 28 ATOM 26 C LIG 1 4.387 -3.035 -3.134 0.00 0.00 +0.151 C ATOM 27 N LIG 1 3.816 -1.717 -3.059 0.00 0.00 -0.320 N ATOM 28 C LIG 1 2.615 -1.351 -2.505 0.00 0.00 +0.134 A ATOM 29 N LIG 1 2.468 -0.051 -2.662 0.00 0.00 -0.135 NA ATOM 30 N LIG 1 3.584 0.439 -3.294 0.00 0.00 -0.138 NA ATOM 31 C LIG 1 4.383 -0.573 -3.529 0.00 0.00 +0.224 A ENDBRANCH 25 28 ENDBRANCH 21 25 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 N LIG 1 0.672 2.862 0.594 0.00 0.00 -0.323 N ATOM 33 H LIG 1 -0.104 3.423 0.940 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 1.970 3.368 0.768 0.00 0.00 +0.034 C ATOM 35 C LIG 1 2.963 3.317 -0.424 0.00 0.00 +0.029 C ATOM 36 C LIG 1 3.593 4.485 0.409 0.00 0.00 -0.007 C ATOM 37 C LIG 1 3.998 3.854 1.746 0.00 0.00 +0.006 C ATOM 38 C LIG 1 2.103 4.912 0.613 0.00 0.00 +0.029 C ATOM 39 C LIG 1 2.742 3.016 2.027 0.00 0.00 +0.026 C ENDBRANCH 32 34 ENDBRANCH 5 32 TORSDOF 7