REMARK Name = BDB025958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.095 -0.927 -0.324 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.593 0.383 -0.143 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.221 0.638 -0.247 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.692 -0.392 -0.546 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.166 -1.681 -0.729 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.980 -2.705 -1.029 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.197 -1.953 -0.622 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -5.374 -3.400 -2.692 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.666 -3.052 -1.379 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -5.587 -3.309 -0.237 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 -5.532 -4.713 0.182 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.305 -2.411 0.908 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.839 -1.940 0.996 0.00 0.00 +0.120 C ATOM 14 N LIG 1 -3.489 -1.138 -0.201 0.00 0.00 -0.326 N ATOM 15 C LIG 1 -4.155 -1.583 -1.452 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 2.132 -0.119 -0.662 0.00 0.00 +0.021 A ATOM 17 C LIG 1 3.116 -0.950 -0.165 0.00 0.00 +0.124 A ATOM 18 N LIG 1 4.445 -0.714 -0.256 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 4.849 0.405 -0.875 0.00 0.00 +0.218 A ATOM 20 N LIG 1 3.971 1.278 -1.395 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 2.652 1.000 -1.279 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 6.218 0.665 -0.999 0.00 0.00 -0.300 N ATOM 23 C LIG 1 6.521 2.047 -1.342 0.00 0.00 +0.132 C BRANCH 22 24 ATOM 24 C LIG 1 7.106 -0.097 -0.103 0.00 0.00 +0.080 C ATOM 25 C LIG 1 7.128 0.472 1.324 0.00 0.00 +0.050 C ATOM 26 C LIG 1 8.459 0.202 2.017 0.00 0.00 +0.161 C ATOM 27 O LIG 1 8.984 -1.057 1.612 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 9.382 -1.082 0.239 0.00 0.00 +0.161 C ATOM 29 C LIG 1 8.528 -0.192 -0.661 0.00 0.00 +0.050 C ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 30 ATOM 30 N LIG 1 -2.563 1.370 0.137 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.501 0.973 0.184 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -2.381 2.721 0.278 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -1.334 3.347 0.168 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -3.656 3.453 0.527 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -4.461 3.311 1.736 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -5.588 4.040 1.865 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -6.013 4.976 0.795 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -7.043 5.629 0.898 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -5.182 5.051 -0.293 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -5.460 5.705 -1.017 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -4.028 4.320 -0.429 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.994 2.386 2.816 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -4.714 2.522 3.960 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.123 1.088 2.441 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.697 2.583 3.151 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 7