REMARK Name = BDB047044 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.398 0.709 0.765 0.00 0.00 -0.014 A ATOM 2 C LIG 1 0.951 0.938 1.183 0.00 0.00 +0.008 A ATOM 3 C LIG 1 1.725 1.155 0.041 0.00 0.00 +0.057 A ATOM 4 C LIG 1 3.091 1.478 0.154 0.00 0.00 +0.030 A ATOM 5 C LIG 1 3.676 1.512 1.424 0.00 0.00 +0.048 A ATOM 6 C LIG 1 2.934 1.264 2.573 0.00 0.00 +0.131 A ATOM 7 N LIG 1 0.887 1.033 -1.076 0.00 0.00 -0.280 N ATOM 8 C LIG 1 1.290 1.079 -2.440 0.00 0.00 +0.263 C ATOM 9 O LIG 1 0.468 1.446 -3.280 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 1.570 0.989 2.457 0.00 0.00 +0.056 A ATOM 11 C LIG 1 -0.423 0.873 -0.615 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -1.593 0.816 -1.544 0.00 0.00 +0.064 C ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 2.628 0.695 -2.940 0.00 0.00 +0.040 A ATOM 14 C LIG 1 3.249 1.492 -3.906 0.00 0.00 +0.017 A ATOM 15 C LIG 1 4.504 1.135 -4.406 0.00 0.00 +0.046 A ATOM 16 C LIG 1 5.135 -0.025 -3.955 0.00 0.00 +0.120 A ATOM 17 C LIG 1 4.495 -0.832 -3.010 0.00 0.00 +0.046 A ATOM 18 C LIG 1 3.242 -0.482 -2.505 0.00 0.00 +0.017 A BRANCH 16 19 ATOM 19 O LIG 1 6.356 -0.486 -4.360 0.00 0.00 -0.495 OA ATOM 20 C LIG 1 7.076 0.325 -5.282 0.00 0.00 +0.277 C ENDBRANCH 16 19 ENDBRANCH 8 13 BRANCH 1 21 ATOM 21 C LIG 1 -1.562 0.413 1.672 0.00 0.00 +0.076 C BRANCH 21 23 ATOM 22 C LIG 1 -2.976 -1.635 1.103 0.00 0.00 +0.125 A ATOM 23 C LIG 1 -1.793 -1.084 1.628 0.00 0.00 -0.001 A ATOM 24 C LIG 1 -0.833 -1.966 2.160 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -1.020 -3.350 2.117 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -2.170 -3.878 1.539 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -3.144 -3.024 1.030 0.00 0.00 +0.046 A BRANCH 22 28 ATOM 28 O LIG 1 -3.923 -0.776 0.611 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 -5.253 -1.004 1.086 0.00 0.00 +0.281 C BRANCH 29 31 ATOM 30 C LIG 1 -5.849 1.408 0.444 0.00 0.00 +0.008 C ATOM 31 C LIG 1 -5.827 0.348 1.540 0.00 0.00 +0.053 C ENDBRANCH 29 31 BRANCH 29 32 ATOM 32 C LIG 1 -6.135 -1.642 0.013 0.00 0.00 +0.346 C ATOM 33 O LIG 1 -5.806 -1.989 -1.110 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 -7.401 -1.861 0.434 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 -7.834 -2.282 -0.337 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 6 36 ATOM 36 O LIG 1 3.654 1.325 3.732 0.00 0.00 -0.406 OA BRANCH 36 37 ATOM 37 C LIG 1 2.961 1.125 4.953 0.00 0.00 +0.575 C ATOM 38 F LIG 1 3.847 1.195 5.973 0.00 0.00 -0.133 F ATOM 39 F LIG 1 2.376 -0.091 4.994 0.00 0.00 -0.133 F ATOM 40 F LIG 1 2.027 2.081 5.141 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 11