REMARK Name = BDB058810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.411 -0.741 1.132 0.00 0.00 +0.021 A ATOM 2 C LIG 1 -2.924 0.487 0.686 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -2.064 1.570 0.499 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -0.693 1.416 0.714 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.168 0.193 1.136 0.00 0.00 +0.122 A ATOM 6 C LIG 1 -1.031 -0.882 1.353 0.00 0.00 +0.057 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -3.482 -2.917 0.520 0.00 0.00 +0.037 C ATOM 8 C LIG 1 -3.296 -1.890 1.375 0.00 0.00 +0.022 C BRANCH 7 9 ATOM 9 C LIG 1 -4.411 -4.019 0.880 0.00 0.00 +0.333 C ATOM 10 O LIG 1 -4.676 -4.976 0.173 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -4.962 -3.899 2.100 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -5.534 -4.691 2.172 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 7 9 BRANCH 7 13 ATOM 13 C LIG 1 -2.799 -3.071 -0.819 0.00 0.00 +0.042 C BRANCH 13 15 ATOM 14 C LIG 1 -2.993 -2.785 -3.317 0.00 0.00 +0.004 C ATOM 15 C LIG 1 -3.699 -2.634 -1.978 0.00 0.00 +0.001 C ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 8 BRANCH 2 16 ATOM 16 O LIG 1 -4.281 0.600 0.524 0.00 0.00 -0.487 OA BRANCH 16 17 ATOM 17 C LIG 1 -4.687 1.178 -0.722 0.00 0.00 +0.264 C BRANCH 17 18 ATOM 18 C LIG 1 -5.176 2.599 -0.555 0.00 0.00 -0.010 A ATOM 19 C LIG 1 -5.887 2.991 0.592 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -6.356 4.299 0.722 0.00 0.00 +0.039 A ATOM 21 C LIG 1 -6.127 5.213 -0.297 0.00 0.00 +0.123 A ATOM 22 F LIG 1 -6.578 6.468 -0.173 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.439 4.845 -1.447 0.00 0.00 +0.039 A ATOM 24 C LIG 1 -4.968 3.538 -1.579 0.00 0.00 +0.010 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 2 16 BRANCH 5 25 ATOM 25 O LIG 1 1.188 0.185 1.309 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 1.791 -1.052 1.687 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 3.290 -0.874 1.754 0.00 0.00 -0.010 A ATOM 28 C LIG 1 3.991 -0.278 0.696 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.399 -0.131 0.726 0.00 0.00 +0.042 A ATOM 30 C LIG 1 6.112 -0.605 1.843 0.00 0.00 +0.075 A ATOM 31 N LIG 1 7.446 -0.509 1.947 0.00 0.00 -0.242 NA ATOM 32 C LIG 1 8.149 0.067 0.933 0.00 0.00 +0.148 A ATOM 33 C LIG 1 7.524 0.574 -0.203 0.00 0.00 +0.078 A ATOM 34 C LIG 1 5.408 -1.199 2.881 0.00 0.00 +0.029 A ATOM 35 C LIG 1 6.140 0.473 -0.314 0.00 0.00 +0.131 A ATOM 36 C LIG 1 4.017 -1.340 2.848 0.00 0.00 +0.009 A BRANCH 32 37 ATOM 37 C LIG 1 9.661 0.200 1.061 0.00 0.00 +0.434 C ATOM 38 F LIG 1 10.043 1.450 1.452 0.00 0.00 -0.164 F ATOM 39 F LIG 1 10.306 -0.019 -0.125 0.00 0.00 -0.164 F ATOM 40 F LIG 1 10.229 -0.663 1.949 0.00 0.00 -0.164 F ENDBRANCH 32 37 BRANCH 35 41 ATOM 41 O LIG 1 5.416 0.935 -1.387 0.00 0.00 -0.494 OA ATOM 42 C LIG 1 6.128 1.550 -2.453 0.00 0.00 +0.277 C ENDBRANCH 35 41 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 5 25 TORSDOF 13