REMARK Name = BDB039964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.644 -0.655 1.091 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.043 -0.096 0.007 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.181 -0.130 -1.188 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.213 0.602 0.554 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.182 1.320 -0.121 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.213 1.899 0.632 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.229 1.729 2.039 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.234 0.993 2.710 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.224 0.434 1.933 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.050 -0.395 2.345 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.757 -2.325 -0.264 0.00 0.00 -0.032 A ATOM 12 C LIG 1 2.564 -1.570 -0.166 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.849 -1.408 1.033 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.368 -2.012 2.184 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.541 -2.763 2.133 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.220 -2.917 0.926 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 4.552 -2.491 -1.651 0.00 0.00 +0.080 C ATOM 18 C LIG 1 3.741 -2.604 -2.970 0.00 0.00 +0.177 C ATOM 19 O LIG 1 4.540 -3.741 -3.394 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.987 -3.930 -2.030 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.742 -1.528 -1.760 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.615 -1.827 -0.748 0.00 0.00 -0.236 F BRANCH 21 25 ATOM 23 C LIG 1 6.180 0.526 0.578 0.00 0.00 +0.151 C ATOM 24 N LIG 1 5.543 0.779 -0.685 0.00 0.00 -0.318 N ATOM 25 C LIG 1 5.347 -0.090 -1.728 0.00 0.00 +0.168 A ATOM 26 N LIG 1 4.751 0.566 -2.707 0.00 0.00 -0.132 NA ATOM 27 N LIG 1 4.542 1.859 -2.298 0.00 0.00 -0.138 NA ATOM 28 C LIG 1 5.018 1.971 -1.082 0.00 0.00 +0.224 A ENDBRANCH 21 25 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 29 ATOM 29 C LIG 1 -2.256 0.808 4.202 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -2.328 -0.505 4.556 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -1.125 1.285 4.793 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -3.295 1.425 4.825 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 -4.310 2.692 -0.051 0.00 0.00 +0.119 C BRANCH 33 34 ATOM 34 N LIG 1 -5.620 2.062 0.121 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 -6.655 2.818 -0.610 0.00 0.00 +0.093 C ATOM 36 C LIG 1 -7.117 1.505 -1.108 0.00 0.00 -0.004 C ATOM 37 C LIG 1 -8.453 0.871 -0.882 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -7.999 1.224 -2.278 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -5.790 0.926 -0.807 0.00 0.00 +0.093 C ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 7