REMARK Name = BDB007915 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.045 0.714 2.040 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.623 -0.166 2.900 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -2.007 -0.327 2.816 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -2.750 0.387 1.867 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -2.081 1.260 1.000 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.696 1.418 1.083 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.543 0.859 2.108 0.00 0.00 +0.267 C BRANCH 7 8 ATOM 8 O LIG 1 2.144 0.033 1.106 0.00 0.00 -0.459 OA BRANCH 8 9 ATOM 9 C LIG 1 2.554 -1.200 1.522 0.00 0.00 +0.315 C ATOM 10 O LIG 1 2.468 -1.621 2.669 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 C LIG 1 3.145 -1.974 0.351 0.00 0.00 +0.125 C ATOM 12 C LIG 1 3.054 -3.482 0.596 0.00 0.00 +0.024 C BRANCH 11 16 ATOM 13 C LIG 1 7.205 -0.715 -0.534 0.00 0.00 -0.047 A ATOM 14 C LIG 1 6.194 -0.602 -1.495 0.00 0.00 +0.004 A ATOM 15 C LIG 1 4.889 -1.008 -1.206 0.00 0.00 +0.005 A ATOM 16 C LIG 1 4.568 -1.538 0.051 0.00 0.00 -0.034 A ATOM 17 C LIG 1 5.583 -1.652 1.012 0.00 0.00 +0.005 A ATOM 18 C LIG 1 6.888 -1.244 0.722 0.00 0.00 +0.004 A BRANCH 13 19 ATOM 19 C LIG 1 8.615 -0.271 -0.847 0.00 0.00 +0.038 C BRANCH 19 21 ATOM 20 C LIG 1 10.176 1.601 -1.457 0.00 0.00 +0.007 C ATOM 21 C LIG 1 8.783 1.259 -0.923 0.00 0.00 -0.013 C ATOM 22 C LIG 1 8.575 1.928 0.439 0.00 0.00 +0.007 C ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 11 16 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 23 ATOM 23 C LIG 1 -4.246 0.198 1.770 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -4.669 -1.053 0.983 0.00 0.00 +0.159 C BRANCH 24 25 ATOM 25 C LIG 1 -6.082 -1.533 1.300 0.00 0.00 +0.318 C ATOM 26 O LIG 1 -6.416 -2.710 1.255 0.00 0.00 -0.250 OA BRANCH 25 27 ATOM 27 O LIG 1 -6.993 -0.576 1.593 0.00 0.00 -0.480 OA ATOM 28 H LIG 1 -6.688 0.349 1.589 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 29 ATOM 29 S LIG 1 -4.411 -0.905 -0.842 0.00 0.00 -0.145 S BRANCH 29 30 ATOM 30 C LIG 1 -5.790 0.178 -1.344 0.00 0.00 +0.074 C BRANCH 30 31 ATOM 31 C LIG 1 -6.964 -0.629 -1.901 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -8.164 0.259 -2.141 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -9.216 0.289 -1.212 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -10.314 1.125 -1.420 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -10.359 1.929 -2.552 0.00 0.00 +0.123 A ATOM 36 F LIG 1 -11.413 2.733 -2.749 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -9.327 1.914 -3.482 0.00 0.00 +0.038 A ATOM 38 C LIG 1 -8.228 1.079 -3.278 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 4 23 TORSDOF 15