REMARK Name = BDB050812 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.683 -2.775 0.026 0.00 0.00 -0.491 OA ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 -2.814 -0.877 1.366 0.00 0.00 -0.030 A ATOM 3 C LIG 1 -2.817 -2.274 1.094 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -1.669 -2.947 0.653 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -1.914 -4.352 0.474 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.209 -4.713 0.758 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.488 -2.188 0.462 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -0.449 -0.827 0.756 0.00 0.00 +0.046 A ATOM 9 S LIG 1 -4.147 -3.379 1.237 0.00 0.00 -0.096 S ATOM 10 C LIG 1 -1.597 -0.183 1.194 0.00 0.00 +0.008 A BRANCH 2 11 ATOM 11 C LIG 1 -4.031 -0.096 1.823 0.00 0.00 +0.079 C BRANCH 11 12 ATOM 12 C LIG 1 -4.693 0.725 0.706 0.00 0.00 +0.230 C BRANCH 12 13 ATOM 13 C LIG 1 -5.361 -0.214 -0.299 0.00 0.00 +0.334 C ATOM 14 O LIG 1 -4.952 -0.464 -1.424 0.00 0.00 -0.248 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.505 -0.771 0.148 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 -6.800 -1.348 -0.587 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 BRANCH 12 17 ATOM 17 O LIG 1 -5.593 1.649 1.330 0.00 0.00 -0.365 OA BRANCH 17 19 ATOM 18 C LIG 1 -7.027 3.547 1.193 0.00 0.00 +0.034 C ATOM 19 C LIG 1 -6.114 2.615 0.421 0.00 0.00 +0.157 C ENDBRANCH 17 19 ENDBRANCH 12 17 ENDBRANCH 11 12 ENDBRANCH 2 11 ENDBRANCH 1 7 BRANCH 1 20 ATOM 20 C LIG 1 0.685 -2.853 -1.408 0.00 0.00 +0.235 C BRANCH 20 21 ATOM 21 C LIG 1 2.123 -2.783 -1.920 0.00 0.00 +0.100 C BRANCH 21 22 ATOM 22 C LIG 1 2.724 -1.428 -1.779 0.00 0.00 +0.086 A ATOM 23 C LIG 1 2.452 -0.263 -2.467 0.00 0.00 +0.126 A ATOM 24 C LIG 1 1.521 0.127 -3.540 0.00 0.00 +0.088 C ATOM 25 O LIG 1 3.269 0.716 -1.977 0.00 0.00 -0.440 OA ATOM 26 C LIG 1 4.010 0.088 -1.010 0.00 0.00 +0.228 A ATOM 27 N LIG 1 3.723 -1.191 -0.864 0.00 0.00 -0.214 NA BRANCH 26 28 ATOM 28 C LIG 1 4.985 0.904 -0.288 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.234 2.240 -0.630 0.00 0.00 +0.014 A ATOM 30 C LIG 1 6.177 2.997 0.075 0.00 0.00 +0.013 A ATOM 31 C LIG 1 6.893 2.435 1.141 0.00 0.00 +0.055 A ATOM 32 C LIG 1 6.637 1.103 1.492 0.00 0.00 +0.013 A ATOM 33 C LIG 1 5.699 0.346 0.780 0.00 0.00 +0.014 A BRANCH 31 34 ATOM 34 C LIG 1 7.893 3.257 1.916 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.328 3.895 2.977 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.480 4.231 1.164 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.917 2.516 2.424 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 26 28 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 12