REMARK Name = BDB041471 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.379 -1.530 0.833 0.00 0.00 -0.180 N ATOM 2 H LIG 1 -0.214 -1.321 1.627 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.085 -1.016 -0.435 0.00 0.00 +0.263 C ATOM 4 O LIG 1 0.920 -0.827 -1.304 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.345 -0.663 -0.652 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -2.388 -1.279 0.062 0.00 0.00 +0.017 A ATOM 7 C LIG 1 -3.751 -0.933 -0.117 0.00 0.00 -0.034 A ATOM 8 C LIG 1 -4.015 0.107 -1.052 0.00 0.00 -0.022 A ATOM 9 C LIG 1 -2.965 0.711 -1.777 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -1.643 0.325 -1.584 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 C LIG 1 -4.910 -1.674 0.699 0.00 0.00 +0.071 C ATOM 12 C LIG 1 -5.827 -2.663 -0.052 0.00 0.00 +0.170 C ATOM 13 O LIG 1 -5.811 -3.574 1.075 0.00 0.00 -0.378 OA ATOM 14 C LIG 1 -4.632 -2.902 1.591 0.00 0.00 +0.170 C ENDBRANCH 7 11 BRANCH 8 15 ATOM 15 C LIG 1 -5.421 0.623 -1.310 0.00 0.00 +0.178 C BRANCH 15 16 ATOM 16 N LIG 1 -5.619 1.947 -0.734 0.00 0.00 -0.267 N ATOM 17 N LIG 1 -5.472 3.048 -1.502 0.00 0.00 -0.179 NA ATOM 18 C LIG 1 -5.754 4.054 -0.671 0.00 0.00 +0.134 A ATOM 19 C LIG 1 -6.090 3.607 0.619 0.00 0.00 +0.041 A ATOM 20 C LIG 1 -6.001 2.237 0.547 0.00 0.00 +0.108 A ENDBRANCH 15 16 ENDBRANCH 8 15 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 S LIG 1 1.919 -1.952 1.338 0.00 0.00 +0.096 S ATOM 22 O LIG 1 1.833 -1.989 2.788 0.00 0.00 -0.148 OA ATOM 23 O LIG 1 2.280 -3.146 0.600 0.00 0.00 -0.148 OA BRANCH 21 25 ATOM 24 C LIG 1 2.632 0.727 1.160 0.00 0.00 +0.165 A ATOM 25 C LIG 1 2.990 -0.591 0.895 0.00 0.00 +0.239 A ATOM 26 N LIG 1 4.166 -0.990 0.327 0.00 0.00 -0.228 NA ATOM 27 C LIG 1 5.045 -0.035 -0.044 0.00 0.00 +0.049 A ATOM 28 C LIG 1 4.762 1.315 0.171 0.00 0.00 +0.027 A ATOM 29 C LIG 1 3.557 1.693 0.775 0.00 0.00 +0.051 A BRANCH 27 30 ATOM 30 C LIG 1 6.353 -0.483 -0.705 0.00 0.00 +0.005 C ATOM 31 C LIG 1 6.428 -2.021 -0.828 0.00 0.00 +0.017 C ATOM 32 C LIG 1 7.556 -0.018 0.139 0.00 0.00 +0.017 C ATOM 33 C LIG 1 6.455 0.109 -2.124 0.00 0.00 +0.017 C ENDBRANCH 27 30 BRANCH 24 35 ATOM 34 C LIG 1 1.131 2.340 2.068 0.00 0.00 +0.277 C ATOM 35 O LIG 1 1.432 0.984 1.759 0.00 0.00 -0.492 OA ENDBRANCH 24 35 ENDBRANCH 21 25 ENDBRANCH 1 21 TORSDOF 8