REMARK Name = BDB025664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.252 1.017 -0.851 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.976 -0.359 -0.674 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.688 -0.857 -0.897 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.358 -0.009 -1.310 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.058 1.352 -1.481 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.010 2.209 -1.880 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.220 1.864 -1.258 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.412 5.241 -0.115 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.433 3.818 -0.440 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.044 2.980 0.717 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.646 2.334 0.606 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.568 1.477 -0.604 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -4.250 2.043 -1.797 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.595 3.540 -1.626 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 1.711 -0.539 -1.552 0.00 0.00 +0.003 A ATOM 16 C LIG 1 2.857 0.078 -1.030 0.00 0.00 +0.016 A ATOM 17 C LIG 1 4.133 -0.444 -1.280 0.00 0.00 -0.015 A ATOM 18 C LIG 1 4.212 -1.599 -2.049 0.00 0.00 +0.115 A ATOM 19 N LIG 1 3.142 -2.229 -2.579 0.00 0.00 -0.262 NA ATOM 20 C LIG 1 1.928 -1.686 -2.318 0.00 0.00 +0.119 A BRANCH 17 21 ATOM 21 C LIG 1 5.373 0.200 -0.725 0.00 0.00 +0.118 C BRANCH 21 22 ATOM 22 N LIG 1 5.906 -0.580 0.392 0.00 0.00 -0.309 NA ATOM 23 H LIG 1 5.156 -0.717 1.071 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.052 0.067 1.052 0.00 0.00 +0.058 C ATOM 25 C LIG 1 7.413 -0.690 2.344 0.00 0.00 +0.047 C ATOM 26 C LIG 1 8.599 -1.615 2.121 0.00 0.00 +0.161 C ATOM 27 O LIG 1 9.777 -0.894 1.753 0.00 0.00 -0.380 OA ATOM 28 C LIG 1 9.553 0.248 0.925 0.00 0.00 +0.161 C ATOM 29 C LIG 1 8.268 0.156 0.116 0.00 0.00 +0.047 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 4 15 BRANCH 2 30 ATOM 30 N LIG 1 -3.075 -1.150 -0.276 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -3.921 -0.590 -0.169 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -3.122 -2.507 -0.092 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -2.212 -3.312 -0.248 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -4.482 -2.994 0.279 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -5.156 -2.672 1.532 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -6.379 -3.187 1.772 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -7.039 -4.070 0.778 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -8.155 -4.529 0.981 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -6.317 -4.328 -0.360 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -6.758 -4.947 -1.032 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -5.068 -3.815 -0.608 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -4.457 -1.808 2.534 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -4.391 -0.520 2.112 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -5.102 -1.780 3.731 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -3.192 -2.217 2.788 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8