REMARK Name = BDB014685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.954 -1.065 0.328 0.00 0.00 +0.148 C ATOM 2 C LIG 1 -0.533 -1.256 0.771 0.00 0.00 +0.249 C ATOM 3 O LIG 1 -0.904 -2.288 1.331 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 -1.436 -0.259 0.386 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.946 1.115 0.115 0.00 0.00 +0.140 C ATOM 6 C LIG 1 0.449 1.091 -0.580 0.00 0.00 +0.174 C ATOM 7 O LIG 1 1.364 0.303 0.192 0.00 0.00 -0.354 OA ATOM 8 C LIG 1 1.114 -1.806 -1.014 0.00 0.00 +0.052 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -0.988 2.010 1.354 0.00 0.00 -0.021 A ATOM 10 C LIG 1 -1.694 3.226 1.300 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -1.735 4.072 2.407 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -2.422 5.220 2.310 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -1.078 3.732 3.584 0.00 0.00 +0.076 A ATOM 14 CL LIG 1 -1.127 4.773 4.953 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -0.371 2.535 3.657 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -0.325 1.682 2.548 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 17 ATOM 17 C LIG 1 1.028 2.470 -0.854 0.00 0.00 -0.015 A ATOM 18 C LIG 1 0.552 3.218 -1.944 0.00 0.00 +0.026 A ATOM 19 C LIG 1 1.050 4.498 -2.195 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 0.448 5.397 -3.532 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 2.025 5.052 -1.370 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.507 4.320 -0.287 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.013 3.039 -0.031 0.00 0.00 +0.006 A ENDBRANCH 6 17 BRANCH 1 24 ATOM 24 C LIG 1 1.851 -1.709 1.415 0.00 0.00 +0.099 C BRANCH 24 28 ATOM 25 C LIG 1 6.003 -1.793 0.424 0.00 0.00 +0.077 A ATOM 26 C LIG 1 5.137 -2.849 0.180 0.00 0.00 +0.126 A ATOM 27 N LIG 1 3.816 -2.833 0.493 0.00 0.00 -0.259 NA ATOM 28 C LIG 1 3.324 -1.715 1.081 0.00 0.00 +0.045 A ATOM 29 C LIG 1 4.123 -0.609 1.361 0.00 0.00 +0.024 A ATOM 30 C LIG 1 5.476 -0.650 1.027 0.00 0.00 +0.018 A BRANCH 25 31 ATOM 31 C LIG 1 7.439 -1.835 0.071 0.00 0.00 +0.340 C ATOM 32 O LIG 1 8.208 -0.911 0.283 0.00 0.00 -0.245 OA BRANCH 31 34 ATOM 33 C LIG 1 9.134 -3.134 -0.875 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.758 -3.019 -0.507 0.00 0.00 -0.464 OA ENDBRANCH 31 34 ENDBRANCH 25 31 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 4 35 ATOM 35 C LIG 1 -2.896 -0.520 0.563 0.00 0.00 +0.090 C BRANCH 35 36 ATOM 36 C LIG 1 -3.320 -0.083 1.955 0.00 0.00 +0.010 C ATOM 37 C LIG 1 -4.691 -0.392 2.511 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -4.293 1.034 2.258 0.00 0.00 +0.006 C ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 -3.699 0.032 -0.640 0.00 0.00 +0.092 C BRANCH 39 40 ATOM 40 S LIG 1 -5.291 -0.806 -0.986 0.00 0.00 -0.153 S BRANCH 40 41 ATOM 41 C LIG 1 -4.830 -2.074 -2.257 0.00 0.00 +0.008 C ATOM 42 C LIG 1 -3.642 -2.936 -1.819 0.00 0.00 +0.022 C ATOM 43 C LIG 1 -4.532 -1.385 -3.595 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -6.064 -2.977 -2.425 0.00 0.00 +0.022 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 4 35 TORSDOF 11