REMARK Name = BDB043527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.646 -0.393 -0.901 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.066 0.910 -1.031 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.616 0.814 -0.955 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.074 -0.587 -1.361 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.482 -1.652 -0.422 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.835 -3.038 -1.007 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.048 -1.545 -0.401 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.725 -2.467 0.061 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.435 1.960 -0.039 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.846 3.219 -0.510 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.295 4.202 0.375 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.330 3.940 1.741 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.887 5.147 2.831 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.915 2.705 2.230 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.466 1.721 1.345 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.313 1.891 -1.781 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.066 2.880 -1.127 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.707 3.880 -1.859 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.627 5.082 -1.040 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.609 3.912 -3.247 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.866 2.936 -3.909 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.223 1.931 -3.182 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 2.124 -0.480 -1.180 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 2.442 0.268 -2.461 0.00 0.00 +0.011 C ATOM 25 C LIG 1 3.235 1.553 -2.525 0.00 0.00 +0.006 C ATOM 26 C LIG 1 3.814 0.288 -3.093 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.920 -0.146 0.082 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 4.553 -0.867 0.148 0.00 0.00 -0.024 S ATOM 29 O LIG 1 4.556 -2.109 -0.603 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 5.494 0.183 -0.202 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 6.301 -1.755 2.051 0.00 0.00 +0.035 C ATOM 32 C LIG 1 4.841 -1.287 1.909 0.00 0.00 +0.080 C ATOM 33 C LIG 1 3.912 -2.427 2.350 0.00 0.00 +0.035 C ATOM 34 C LIG 1 4.622 -0.050 2.791 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -1.951 -1.571 1.054 0.00 0.00 +0.071 C BRANCH 35 36 ATOM 36 C LIG 1 -3.443 -1.513 1.264 0.00 0.00 +0.043 A ATOM 37 N LIG 1 -4.015 -0.285 1.214 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 -5.351 -0.202 1.389 0.00 0.00 +0.112 A ATOM 39 C LIG 1 -6.161 -1.295 1.619 0.00 0.00 +0.034 A ATOM 40 C LIG 1 -5.560 -2.551 1.674 0.00 0.00 +0.062 A ATOM 41 C LIG 1 -4.180 -2.667 1.495 0.00 0.00 +0.038 A BRANCH 40 42 ATOM 42 C LIG 1 -6.421 -3.729 1.923 0.00 0.00 +0.337 C ATOM 43 O LIG 1 -7.624 -3.704 2.099 0.00 0.00 -0.245 OA BRANCH 42 44 ATOM 44 O LIG 1 -5.731 -4.882 1.938 0.00 0.00 -0.477 OA ATOM 45 H LIG 1 -6.412 -5.566 2.114 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11