REMARK Name = BDB025771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.530 0.820 -0.259 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.880 0.673 -0.217 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.711 1.788 -0.052 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -1.179 3.084 0.074 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.216 3.208 0.021 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.791 4.414 0.150 0.00 0.00 -0.205 F ATOM 7 C LIG 1 1.058 2.107 -0.143 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 4.373 -1.585 -2.327 0.00 0.00 +0.026 C ATOM 9 C LIG 1 3.349 -1.556 -1.185 0.00 0.00 +0.071 C ATOM 10 N LIG 1 3.887 -1.798 0.177 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 5.327 -1.700 0.352 0.00 0.00 +0.105 C ATOM 12 C LIG 1 3.092 -1.168 1.262 0.00 0.00 +0.071 C ATOM 13 C LIG 1 3.647 0.167 1.788 0.00 0.00 +0.026 C ATOM 14 C LIG 1 1.583 -1.028 0.910 0.00 0.00 +0.123 C ATOM 15 N LIG 1 1.335 -0.330 -0.378 0.00 0.00 -0.325 N ATOM 16 C LIG 1 2.490 -0.264 -1.295 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -2.062 4.252 0.250 0.00 0.00 +0.003 A ATOM 18 C LIG 1 -1.862 5.450 -0.440 0.00 0.00 +0.123 A ATOM 19 N LIG 1 -2.645 6.552 -0.332 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -3.685 6.470 0.509 0.00 0.00 +0.212 A ATOM 21 C LIG 1 -3.989 5.344 1.252 0.00 0.00 +0.067 A ATOM 22 C LIG 1 -3.165 4.226 1.116 0.00 0.00 +0.015 A BRANCH 20 23 ATOM 23 O LIG 1 -4.447 7.596 0.590 0.00 0.00 -0.492 OA ATOM 24 H LIG 1 -5.165 7.427 1.215 0.00 0.00 +0.294 HD ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 25 ATOM 25 N LIG 1 -1.365 -0.642 -0.389 0.00 0.00 -0.280 N ATOM 26 H LIG 1 -0.616 -1.306 -0.568 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -2.663 -1.083 -0.346 0.00 0.00 +0.250 C ATOM 28 O LIG 1 -3.678 -0.433 -0.141 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.761 -2.547 -0.594 0.00 0.00 +0.065 A ATOM 30 C LIG 1 -2.587 -3.544 0.454 0.00 0.00 +0.073 A ATOM 31 C LIG 1 -2.691 -4.851 0.141 0.00 0.00 +0.083 A ATOM 32 C LIG 1 -2.980 -5.274 -1.253 0.00 0.00 +0.249 A ATOM 33 O LIG 1 -3.068 -6.457 -1.550 0.00 0.00 -0.268 OA ATOM 34 N LIG 1 -3.135 -4.258 -2.165 0.00 0.00 -0.328 N ATOM 35 H LIG 1 -3.347 -4.547 -3.114 0.00 0.00 +0.168 HD ATOM 36 C LIG 1 -3.035 -2.925 -1.852 0.00 0.00 +0.099 A BRANCH 30 37 ATOM 37 C LIG 1 -2.312 -3.075 1.849 0.00 0.00 +0.418 C ATOM 38 F LIG 1 -1.131 -2.409 1.927 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.221 -4.106 2.729 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -3.273 -2.248 2.322 0.00 0.00 -0.166 F ENDBRANCH 30 37 ENDBRANCH 27 29 ENDBRANCH 2 25 TORSDOF 6