REMARK Name = BDB060139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.052 0.359 -0.744 0.00 0.00 -0.192 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.333 0.770 -0.709 0.00 0.00 +0.057 A ATOM 3 C LIG 1 1.232 0.041 0.061 0.00 0.00 -0.002 A ATOM 4 C LIG 1 0.967 -1.113 0.969 0.00 0.00 +0.058 C ATOM 5 C LIG 1 2.283 -1.144 1.758 0.00 0.00 +0.110 C ATOM 6 N LIG 1 3.329 -0.575 0.889 0.00 0.00 -0.325 N ATOM 7 C LIG 1 2.610 0.301 0.048 0.00 0.00 +0.035 A ATOM 8 C LIG 1 3.111 1.293 -0.779 0.00 0.00 +0.023 A ATOM 9 C LIG 1 2.229 2.018 -1.584 0.00 0.00 +0.004 A ATOM 10 C LIG 1 0.852 1.749 -1.562 0.00 0.00 +0.025 A BRANCH 6 11 ATOM 11 C LIG 1 4.547 -0.088 1.537 0.00 0.00 +0.140 C BRANCH 11 12 ATOM 12 C LIG 1 5.774 -0.236 0.661 0.00 0.00 -0.029 A ATOM 13 C LIG 1 6.787 0.735 0.706 0.00 0.00 +0.020 A ATOM 14 C LIG 1 7.936 0.589 -0.073 0.00 0.00 +0.018 A ATOM 15 BR LIG 1 9.283 1.914 -0.009 0.00 0.00 -0.050 Br ATOM 16 C LIG 1 8.100 -0.524 -0.895 0.00 0.00 +0.015 A ATOM 17 C LIG 1 7.108 -1.502 -0.936 0.00 0.00 +0.001 A ATOM 18 C LIG 1 5.956 -1.361 -0.159 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 S LIG 1 -2.192 1.647 -0.687 0.00 0.00 +0.076 S ATOM 20 O LIG 1 -1.789 2.597 0.331 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -2.378 2.110 -2.048 0.00 0.00 -0.150 OA BRANCH 19 27 ATOM 22 C LIG 1 -7.302 -1.013 1.427 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -6.043 -0.393 0.895 0.00 0.00 -0.050 A ATOM 24 C LIG 1 -5.960 0.004 -0.440 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -4.807 0.627 -0.959 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -4.853 1.018 -2.412 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -3.704 0.850 -0.098 0.00 0.00 +0.115 A ATOM 28 C LIG 1 -3.787 0.467 1.268 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -2.698 0.713 2.280 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -4.965 -0.139 1.741 0.00 0.00 +0.008 A ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 1 31 ATOM 31 C LIG 1 -1.323 -0.688 -1.777 0.00 0.00 +0.251 C BRANCH 31 32 ATOM 32 C LIG 1 -2.347 -1.709 -1.356 0.00 0.00 +0.324 C ATOM 33 O LIG 1 -3.190 -2.214 -2.082 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 -2.244 -2.100 -0.069 0.00 0.00 -0.479 OA ATOM 35 H LIG 1 -3.003 -2.708 0.057 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 8