REMARK Name = BDB030552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.399 -0.324 0.122 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.534 -0.416 -0.683 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.625 0.380 -1.763 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.529 -1.328 -0.337 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.375 -2.091 0.770 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.256 -1.926 1.491 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.257 -1.079 1.224 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -0.577 0.641 -0.192 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -0.692 0.715 -1.199 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -1.826 0.612 0.565 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 -5.488 0.480 -0.323 0.00 0.00 -0.287 NA ATOM 12 C LIG 1 -4.948 0.388 1.048 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -3.888 -0.729 1.153 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -2.756 -0.539 0.126 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -3.360 -0.310 -1.274 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -4.436 0.781 -1.294 0.00 0.00 +0.086 C BRANCH 13 17 ATOM 17 O LIG 1 -4.530 -1.997 0.943 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -3.843 -2.682 1.013 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 -6.664 1.387 -0.450 0.00 0.00 +0.169 C BRANCH 19 23 ATOM 20 N LIG 1 -8.006 -0.619 -0.027 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -8.682 -1.114 0.538 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.127 -1.100 -0.215 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 -7.884 0.723 0.222 0.00 0.00 +0.230 C ATOM 24 O LIG 1 -8.707 1.323 0.908 0.00 0.00 -0.274 OA ENDBRANCH 19 23 BRANCH 19 25 ATOM 25 C LIG 1 -6.512 2.846 0.031 0.00 0.00 +0.184 C BRANCH 25 26 ATOM 26 O LIG 1 -6.371 2.969 1.446 0.00 0.00 -0.393 OA ATOM 27 H LIG 1 -7.225 2.673 1.826 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 28 ATOM 28 N LIG 1 3.691 -1.526 -1.122 0.00 0.00 -0.305 N BRANCH 28 29 ATOM 29 C LIG 1 3.942 -0.764 -2.356 0.00 0.00 +0.075 C ATOM 30 C LIG 1 4.668 -1.374 -3.528 0.00 0.00 +0.024 C ATOM 31 C LIG 1 3.204 -1.087 -3.630 0.00 0.00 +0.024 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 4.854 -2.085 -0.422 0.00 0.00 +0.142 C BRANCH 32 33 ATOM 33 C LIG 1 5.678 -1.016 0.271 0.00 0.00 -0.030 A ATOM 34 C LIG 1 5.388 -0.632 1.587 0.00 0.00 +0.006 A ATOM 35 C LIG 1 6.139 0.361 2.221 0.00 0.00 +0.013 A ATOM 36 C LIG 1 7.199 0.990 1.553 0.00 0.00 +0.055 A ATOM 37 C LIG 1 7.482 0.615 0.232 0.00 0.00 +0.013 A ATOM 38 C LIG 1 6.731 -0.378 -0.401 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 7.990 2.080 2.232 0.00 0.00 +0.417 C ATOM 40 F LIG 1 7.399 3.301 2.115 0.00 0.00 -0.166 F ATOM 41 F LIG 1 8.152 1.868 3.568 0.00 0.00 -0.166 F ATOM 42 F LIG 1 9.248 2.225 1.727 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 4 28 TORSDOF 13