REMARK Name = BDB052658 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.111 2.085 0.152 0.00 0.00 +0.039 C ATOM 2 C LIG 1 -1.010 2.585 0.696 0.00 0.00 +0.048 C ATOM 3 C LIG 1 -2.321 2.523 0.021 0.00 0.00 +0.010 A ATOM 4 C LIG 1 -3.244 3.112 0.889 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -4.586 3.239 0.584 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -5.015 2.743 -0.649 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -4.096 2.131 -1.525 0.00 0.00 +0.109 A ATOM 8 N LIG 1 -2.612 3.541 2.049 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -3.055 4.010 2.824 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -2.733 2.036 -1.206 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -1.254 3.271 2.018 0.00 0.00 +0.249 C ATOM 12 O LIG 1 -0.447 3.553 2.884 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 23 ATOM 13 C LIG 1 2.578 1.394 0.196 0.00 0.00 -0.012 A ATOM 14 C LIG 1 3.646 1.708 1.092 0.00 0.00 +0.042 A ATOM 15 C LIG 1 5.055 1.325 1.118 0.00 0.00 +0.165 C ATOM 16 C LIG 1 5.860 1.804 2.326 0.00 0.00 +0.080 C ATOM 17 C LIG 1 5.354 3.142 2.886 0.00 0.00 +0.014 C ATOM 18 C LIG 1 3.857 3.100 3.228 0.00 0.00 +0.054 C ATOM 19 O LIG 1 5.565 0.607 0.260 0.00 0.00 -0.292 OA ATOM 20 C LIG 1 3.123 2.522 2.073 0.00 0.00 +0.027 A ATOM 21 N LIG 1 1.795 2.713 1.820 0.00 0.00 -0.358 N ATOM 22 H LIG 1 1.167 3.256 2.407 0.00 0.00 +0.166 HD ATOM 23 C LIG 1 1.435 2.044 0.673 0.00 0.00 +0.044 A BRANCH 13 24 ATOM 24 C LIG 1 2.668 0.520 -1.024 0.00 0.00 +0.039 C BRANCH 24 25 ATOM 25 C LIG 1 2.093 -0.885 -0.809 0.00 0.00 +0.020 C BRANCH 25 26 ATOM 26 C LIG 1 2.964 -1.744 0.123 0.00 0.00 +0.084 C BRANCH 26 27 ATOM 27 N LIG 1 2.437 -3.088 0.441 0.00 0.00 -0.303 NA BRANCH 27 29 ATOM 28 C LIG 1 3.502 -4.180 -1.552 0.00 0.00 +0.020 C ATOM 29 C LIG 1 2.235 -3.951 -0.732 0.00 0.00 +0.081 C ENDBRANCH 27 29 BRANCH 27 30 ATOM 30 C LIG 1 1.235 -2.996 1.285 0.00 0.00 +0.081 C ATOM 31 C LIG 1 0.960 -4.278 2.062 0.00 0.00 +0.020 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 13 24 ENDBRANCH 1 23 BRANCH 7 32 ATOM 32 S LIG 1 -4.658 1.525 -3.113 0.00 0.00 +0.075 S ATOM 33 O LIG 1 -3.561 1.701 -4.042 0.00 0.00 -0.150 OA ATOM 34 O LIG 1 -5.945 2.142 -3.369 0.00 0.00 -0.150 OA BRANCH 32 35 ATOM 35 N LIG 1 -4.920 -0.129 -2.831 0.00 0.00 -0.202 N ATOM 36 C LIG 1 -3.811 -0.952 -2.472 0.00 0.00 +0.054 A ATOM 37 C LIG 1 -4.104 -1.698 -1.333 0.00 0.00 -0.023 A ATOM 38 C LIG 1 -3.181 -2.587 -0.805 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -1.958 -2.737 -1.462 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -1.674 -2.002 -2.623 0.00 0.00 +0.002 A ATOM 41 C LIG 1 -5.453 -1.349 -0.796 0.00 0.00 +0.058 C ATOM 42 C LIG 1 -2.610 -1.103 -3.142 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -6.055 -0.502 -1.930 0.00 0.00 +0.136 C ENDBRANCH 32 35 ENDBRANCH 7 32 TORSDOF 9