REMARK Name = BDB061887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.245 -0.527 -0.949 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.185 -0.765 -1.470 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -1.869 0.410 -1.831 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -3.197 0.563 -1.225 0.00 0.00 +0.162 C ATOM 5 C LIG 1 -4.148 -0.199 -2.144 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -3.470 -0.145 -3.513 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -2.103 0.494 -3.265 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -1.683 -1.889 -1.558 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 -3.306 0.241 0.283 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -4.601 0.167 0.759 0.00 0.00 -0.307 N ATOM 11 H LIG 1 -5.340 0.551 0.187 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -2.323 0.131 1.013 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -4.864 0.059 2.180 0.00 0.00 +0.104 C ATOM 14 C LIG 1 -5.132 1.416 2.768 0.00 0.00 -0.021 A ATOM 15 C LIG 1 -6.505 1.626 2.936 0.00 0.00 -0.007 A ATOM 16 C LIG 1 -6.974 2.829 3.423 0.00 0.00 +0.127 A ATOM 17 C LIG 1 -6.068 3.831 3.762 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -4.690 3.619 3.598 0.00 0.00 +0.003 A ATOM 19 F LIG 1 -8.288 3.038 3.566 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -7.291 0.440 2.483 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -4.214 2.405 3.092 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -6.205 -0.648 2.461 0.00 0.00 +0.032 C ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 24 ATOM 23 C LIG 1 1.739 -1.919 0.491 0.00 0.00 +0.230 C ATOM 24 N LIG 1 0.722 -1.813 -0.424 0.00 0.00 -0.301 N ATOM 25 H LIG 1 0.106 -2.604 -0.592 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 2.436 -0.956 0.815 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 2.007 -3.356 1.010 0.00 0.00 +0.137 C ATOM 28 C LIG 1 0.780 -3.930 1.712 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 3.990 -4.490 1.846 0.00 0.00 +0.101 C ATOM 30 N LIG 1 3.136 -3.318 1.967 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 3.685 -2.475 1.766 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 1 32 ATOM 32 C LIG 1 1.128 0.019 -2.080 0.00 0.00 +0.136 C BRANCH 32 33 ATOM 33 N LIG 1 2.486 0.325 -1.673 0.00 0.00 -0.309 N ATOM 34 H LIG 1 2.728 0.240 -0.682 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 3.424 0.789 -2.560 0.00 0.00 +0.248 C ATOM 36 O LIG 1 3.197 0.928 -3.759 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 4.788 1.076 -2.025 0.00 0.00 +0.080 A ATOM 38 C LIG 1 5.047 1.468 -0.696 0.00 0.00 +0.132 A ATOM 39 C LIG 1 6.371 1.706 -0.296 0.00 0.00 +0.048 A ATOM 40 C LIG 1 7.427 1.551 -1.197 0.00 0.00 +0.033 A ATOM 41 C LIG 1 7.158 1.161 -2.508 0.00 0.00 +0.122 A ATOM 42 C LIG 1 5.851 0.935 -2.934 0.00 0.00 +0.046 A BRANCH 41 43 ATOM 43 S LIG 1 8.485 1.002 -3.664 0.00 0.00 +0.147 S ATOM 44 F LIG 1 7.869 1.241 -5.111 0.00 0.00 -0.056 F ATOM 45 O LIG 1 8.918 -0.379 -3.637 0.00 0.00 -0.138 OA ATOM 46 O LIG 1 9.396 2.107 -3.446 0.00 0.00 -0.138 OA ENDBRANCH 41 43 BRANCH 38 47 ATOM 47 O LIG 1 3.972 1.664 0.131 0.00 0.00 -0.494 OA ATOM 48 C LIG 1 4.210 1.613 1.534 0.00 0.00 +0.277 C ENDBRANCH 38 47 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11