REMARK Name = BDB025838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.880 -1.211 0.633 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.527 0.086 0.193 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.830 0.420 0.035 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.865 -0.500 0.290 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.486 -1.775 0.722 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.415 -2.710 0.974 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.150 -2.125 0.893 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -6.172 -3.073 1.501 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.008 -2.274 1.114 0.00 0.00 -0.297 NA ATOM 10 C LIG 1 -4.253 -2.790 -0.074 0.00 0.00 +0.032 C ATOM 11 C LIG 1 -5.158 -2.732 -1.327 0.00 0.00 +0.029 C ATOM 12 C LIG 1 -3.755 -4.245 0.088 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -3.017 -1.863 -0.378 0.00 0.00 +0.127 C ATOM 14 N LIG 1 -2.182 -1.683 0.822 0.00 0.00 -0.325 N ATOM 15 C LIG 1 -2.900 -1.195 2.007 0.00 0.00 +0.120 C ATOM 16 C LIG 1 -4.122 -2.094 2.291 0.00 0.00 +0.103 C ENDBRANCH 1 14 BRANCH 4 17 ATOM 17 C LIG 1 3.277 -0.129 0.112 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.740 0.638 -0.939 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.030 0.997 -1.127 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.936 0.580 -0.227 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.590 -0.169 0.833 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 4.287 -0.503 0.975 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.269 0.964 -0.379 0.00 0.00 -0.295 N ATOM 24 C LIG 1 8.225 0.067 0.287 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.652 0.615 0.139 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.994 0.841 -1.238 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.090 1.798 -1.814 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.635 1.306 -1.761 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.560 1.018 -0.058 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.484 0.684 0.178 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.457 2.272 -0.613 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -0.459 2.821 -1.058 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.776 2.958 -0.701 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -3.457 3.546 0.447 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -4.649 4.149 0.265 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -5.265 4.219 -1.084 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -6.352 4.752 -1.258 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -4.538 3.651 -2.101 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -4.949 3.717 -3.026 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -3.321 3.040 -1.926 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -2.793 3.486 1.786 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -2.726 2.209 2.244 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -3.468 4.192 2.730 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.530 3.973 1.766 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 6