REMARK Name = BDB038427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.138 0.463 -1.064 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.981 0.600 -0.285 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -0.740 0.250 -0.810 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -0.634 -0.224 -2.063 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -1.730 -0.350 -2.849 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.987 0.003 -2.374 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.432 0.378 -0.033 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.710 0.009 -0.458 0.00 0.00 +0.253 C ATOM 9 O LIG 1 2.113 -0.503 -1.484 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.627 0.343 0.642 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.997 0.177 0.707 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.655 0.569 1.882 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.909 1.131 2.946 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.512 1.296 2.863 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.889 0.888 1.687 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.446 0.938 1.303 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 1.715 1.892 3.992 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.080 3.038 3.622 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.733 1.052 4.423 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.456 2.204 5.088 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.158 0.427 1.988 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.818 1.558 1.341 0.00 0.00 -0.310 NA ATOM 23 H LIG 1 6.498 2.418 1.785 0.00 0.00 +0.122 HD BRANCH 22 24 ATOM 24 C LIG 1 8.278 1.490 1.461 0.00 0.00 +0.109 C BRANCH 24 25 ATOM 25 C LIG 1 8.934 0.454 0.541 0.00 0.00 +0.171 C BRANCH 25 26 ATOM 26 O LIG 1 10.348 0.498 0.715 0.00 0.00 -0.394 OA ATOM 27 H LIG 1 10.729 -0.115 0.062 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 28 C LIG 1 -5.545 -0.139 -0.494 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -4.470 0.784 -0.511 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -4.697 2.075 0.008 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -5.943 2.448 0.521 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -7.000 1.539 0.518 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -6.801 0.255 0.007 0.00 0.00 +0.031 A BRANCH 28 36 ATOM 34 C LIG 1 -3.778 -2.515 0.605 0.00 0.00 +0.152 C ATOM 35 N LIG 1 -4.644 -2.514 -0.543 0.00 0.00 -0.317 N ATOM 36 C LIG 1 -5.438 -1.501 -1.021 0.00 0.00 +0.164 A ATOM 37 N LIG 1 -6.125 -1.971 -2.046 0.00 0.00 -0.129 NA ATOM 38 N LIG 1 -5.749 -3.273 -2.266 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -4.858 -3.585 -1.357 0.00 0.00 +0.225 A ENDBRANCH 28 36 BRANCH 32 40 ATOM 40 C LIG 1 -8.281 1.921 1.036 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -9.310 2.235 1.470 0.00 0.00 -0.191 NA ENDBRANCH 32 40 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 C LIG 1 -1.552 -0.876 -4.252 0.00 0.00 +0.038 C ATOM 43 C LIG 1 -2.250 -2.147 -4.685 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -0.765 -2.147 -4.479 0.00 0.00 +0.010 C ENDBRANCH 5 42 TORSDOF 11