REMARK Name = BDB040075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.799 -0.926 0.995 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -1.394 0.334 1.504 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.132 0.884 1.210 0.00 0.00 +0.061 A ATOM 4 C LIG 1 0.714 0.134 0.398 0.00 0.00 -0.006 A ATOM 5 C LIG 1 2.092 0.444 -0.089 0.00 0.00 +0.150 C ATOM 6 N LIG 1 2.450 -0.727 -0.878 0.00 0.00 -0.263 N ATOM 7 C LIG 1 1.409 -1.662 -0.898 0.00 0.00 +0.251 C ATOM 8 O LIG 1 1.314 -2.748 -1.439 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 0.317 -1.105 -0.090 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -0.919 -1.659 0.188 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.710 -0.847 -1.529 0.00 0.00 +0.037 A ATOM 12 C LIG 1 4.657 0.192 -1.458 0.00 0.00 +0.028 A ATOM 13 C LIG 1 5.927 0.134 -2.084 0.00 0.00 -0.032 A ATOM 14 C LIG 1 6.219 -1.045 -2.790 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.303 -2.091 -2.874 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.058 -1.988 -2.252 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 6.983 1.341 -1.972 0.00 0.00 +0.080 C ATOM 18 C LIG 1 7.829 1.706 -3.220 0.00 0.00 +0.177 C ATOM 19 O LIG 1 7.529 3.117 -3.049 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 6.429 2.776 -2.171 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 7.816 1.256 -0.685 0.00 0.00 +0.248 C ATOM 22 F LIG 1 6.957 1.393 0.373 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 8.602 -0.009 -0.591 0.00 0.00 +0.168 A ATOM 24 N LIG 1 8.377 -1.035 0.292 0.00 0.00 -0.318 N ATOM 25 C LIG 1 7.393 -1.109 1.339 0.00 0.00 +0.151 C ATOM 26 C LIG 1 9.306 -1.989 0.008 0.00 0.00 +0.224 A ATOM 27 N LIG 1 10.065 -1.583 -0.981 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 9.625 -0.340 -1.359 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 0.296 2.222 1.748 0.00 0.00 +0.418 C ATOM 30 F LIG 1 0.596 3.103 0.753 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -0.634 2.834 2.529 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.425 2.129 2.506 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 -3.164 -1.486 1.345 0.00 0.00 +0.120 C BRANCH 33 35 ATOM 34 C LIG 1 -5.525 -0.934 1.715 0.00 0.00 +0.074 C ATOM 35 N LIG 1 -4.259 -0.561 1.014 0.00 0.00 -0.293 NA ATOM 36 C LIG 1 -4.463 -0.454 -0.439 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -5.581 0.549 -0.823 0.00 0.00 +0.100 C ATOM 38 N LIG 1 -6.727 0.582 0.099 0.00 0.00 -0.292 NA ATOM 39 C LIG 1 -6.818 -0.667 0.863 0.00 0.00 +0.104 C BRANCH 38 40 ATOM 40 C LIG 1 -7.940 1.055 -0.602 0.00 0.00 +0.108 C ATOM 41 C LIG 1 -8.773 -0.047 -1.269 0.00 0.00 +0.181 C ATOM 42 O LIG 1 -9.708 -0.066 -0.156 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -9.143 1.181 0.343 0.00 0.00 +0.181 C ENDBRANCH 38 40 BRANCH 34 45 ATOM 44 C LIG 1 -6.675 -0.750 4.006 0.00 0.00 +0.009 C ATOM 45 C LIG 1 -5.542 -0.233 3.112 0.00 0.00 +0.001 C ATOM 46 C LIG 1 -5.591 1.297 3.050 0.00 0.00 +0.009 C ENDBRANCH 34 45 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 9