REMARK Name = BDB040074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.512 2.184 -0.121 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.951 2.168 1.179 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.577 1.939 1.396 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.219 1.731 0.274 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.686 1.464 0.178 0.00 0.00 +0.150 C ATOM 6 N LIG 1 1.919 1.339 -1.256 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.733 1.505 -1.978 0.00 0.00 +0.251 C ATOM 8 O LIG 1 0.505 1.464 -3.173 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -0.333 1.755 -1.000 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -1.677 1.981 -1.229 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.213 1.093 -1.795 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.323 0.909 -0.947 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.636 0.666 -1.420 0.00 0.00 -0.032 A ATOM 14 C LIG 1 5.788 0.598 -2.817 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.709 0.776 -3.680 0.00 0.00 +0.002 A ATOM 16 C LIG 1 3.434 1.023 -3.171 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.899 0.431 -0.402 0.00 0.00 +0.080 C ATOM 18 C LIG 1 8.206 1.179 -0.802 0.00 0.00 +0.177 C ATOM 19 O LIG 1 8.008 2.165 0.238 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.976 1.355 0.844 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 6.987 -1.071 -0.101 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.771 -1.438 0.419 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 8.059 -1.571 0.809 0.00 0.00 +0.168 A ATOM 24 N LIG 1 7.986 -2.751 1.510 0.00 0.00 -0.318 N ATOM 25 C LIG 1 6.912 -3.709 1.518 0.00 0.00 +0.151 C ATOM 26 C LIG 1 9.152 -2.861 2.200 0.00 0.00 +0.224 A ATOM 27 N LIG 1 9.910 -1.823 1.943 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 9.226 -1.016 1.068 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 0.014 1.919 2.780 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.966 2.878 2.946 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.897 2.111 3.771 0.00 0.00 -0.166 F ATOM 32 F LIG 1 0.630 0.736 3.056 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.997 2.430 -0.314 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -4.981 0.407 0.793 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.848 1.243 -0.428 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -4.625 0.454 -1.640 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.723 -0.617 -1.869 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -6.248 -1.240 -0.641 0.00 0.00 -0.292 NA ATOM 39 C LIG 1 -5.295 -1.099 0.467 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 40 C LIG 1 -6.774 -2.591 -0.933 0.00 0.00 +0.108 C ATOM 41 C LIG 1 -5.743 -3.723 -0.830 0.00 0.00 +0.181 C ATOM 42 O LIG 1 -6.221 -4.089 0.493 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -7.398 -3.252 0.304 0.00 0.00 +0.181 C ENDBRANCH 38 40 BRANCH 34 45 ATOM 44 C LIG 1 -6.035 0.389 3.138 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -6.017 1.064 1.762 0.00 0.00 +0.001 C ATOM 46 C LIG 1 -7.441 1.135 1.203 0.00 0.00 +0.009 C ENDBRANCH 34 45 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 9