REMARK Name = BDB025725 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.262 -0.786 0.239 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.684 0.478 -0.032 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.702 0.612 -0.177 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.562 -0.493 -0.036 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.966 -1.733 0.244 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.727 -2.828 0.397 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.415 -1.886 0.375 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -3.522 -3.795 -0.918 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.278 -2.459 -0.886 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.218 -2.478 0.263 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.553 -2.032 -0.151 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.738 -1.689 1.429 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.267 -2.321 2.721 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.192 -1.581 1.515 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.668 -0.886 0.325 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -3.309 -1.247 -0.962 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.018 -0.346 -0.177 0.00 0.00 +0.021 A ATOM 18 C LIG 1 3.730 0.731 0.313 0.00 0.00 +0.124 A ATOM 19 N LIG 1 5.067 0.895 0.192 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 5.760 -0.058 -0.451 0.00 0.00 +0.218 A ATOM 21 N LIG 1 5.166 -1.144 -0.967 0.00 0.00 -0.222 NA ATOM 22 C LIG 1 3.827 -1.262 -0.820 0.00 0.00 +0.124 A BRANCH 20 23 ATOM 23 N LIG 1 7.121 0.102 -0.609 0.00 0.00 -0.295 N ATOM 24 C LIG 1 7.944 -1.075 -0.901 0.00 0.00 +0.136 C ATOM 25 C LIG 1 9.082 -1.189 0.126 0.00 0.00 +0.179 C ATOM 26 O LIG 1 9.939 -0.037 0.179 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 9.268 1.189 -0.155 0.00 0.00 +0.179 C ATOM 28 C LIG 1 7.763 1.175 0.151 0.00 0.00 +0.136 C ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 29 ATOM 29 N LIG 1 -1.593 1.555 -0.125 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.546 1.252 0.062 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -1.321 2.893 -0.291 0.00 0.00 +0.248 C ATOM 32 O LIG 1 -0.211 3.408 -0.358 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.517 3.782 -0.360 0.00 0.00 +0.040 A ATOM 34 C LIG 1 -3.737 3.342 -0.890 0.00 0.00 +0.054 A ATOM 35 C LIG 1 -4.817 4.219 -0.935 0.00 0.00 +0.159 A ATOM 36 F LIG 1 -5.983 3.791 -1.440 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -4.696 5.524 -0.469 0.00 0.00 +0.158 A ATOM 38 F LIG 1 -5.743 6.357 -0.517 0.00 0.00 -0.202 F ATOM 39 C LIG 1 -3.485 5.976 0.043 0.00 0.00 +0.042 A ATOM 40 C LIG 1 -2.393 5.106 0.094 0.00 0.00 +0.016 A ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 5