REMARK Name = BDB061682 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.529 -0.805 -1.171 0.00 0.00 +0.197 C ATOM 2 C LIG 1 2.028 -0.529 -2.599 0.00 0.00 +0.237 C ATOM 3 O LIG 1 2.699 -0.859 -3.581 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 0.799 0.035 -2.794 0.00 0.00 -0.302 N ATOM 5 H LIG 1 0.640 0.254 -3.776 0.00 0.00 +0.150 HD ATOM 6 C LIG 1 0.081 0.921 -1.855 0.00 0.00 +0.169 C ATOM 7 C LIG 1 -1.406 0.550 -1.808 0.00 0.00 +0.101 C ATOM 8 S LIG 1 -2.210 1.034 -0.237 0.00 0.00 -0.154 S ATOM 9 C LIG 1 -1.877 -0.429 0.816 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -2.474 -1.729 0.314 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -1.655 -2.839 -0.010 0.00 0.00 +0.064 A ATOM 12 C LIG 1 -2.215 -4.043 -0.473 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.588 -4.172 -0.627 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.413 -3.109 -0.280 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -0.186 -2.892 0.174 0.00 0.00 +0.340 C ATOM 16 O LIG 1 0.367 -3.803 0.768 0.00 0.00 -0.245 OA ATOM 17 O LIG 1 0.424 -1.888 -0.500 0.00 0.00 -0.459 OA ATOM 18 C LIG 1 -3.887 -1.895 0.210 0.00 0.00 -0.013 A ATOM 19 C LIG 1 1.851 -2.053 -0.596 0.00 0.00 +0.264 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 -4.859 -0.874 0.641 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -5.138 -0.686 2.003 0.00 0.00 +0.012 A ATOM 22 C LIG 1 -6.088 0.255 2.437 0.00 0.00 -0.036 A ATOM 23 C LIG 1 -6.343 0.393 3.913 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -6.750 1.047 1.475 0.00 0.00 +0.065 A ATOM 25 C LIG 1 -6.494 0.867 0.099 0.00 0.00 -0.036 A ATOM 26 C LIG 1 -7.196 1.674 -0.959 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -5.561 -0.106 -0.299 0.00 0.00 +0.012 A BRANCH 24 28 ATOM 28 C LIG 1 -7.749 2.063 1.889 0.00 0.00 +0.337 C ATOM 29 O LIG 1 -8.880 2.184 1.459 0.00 0.00 -0.245 OA BRANCH 28 30 ATOM 30 O LIG 1 -7.234 2.925 2.784 0.00 0.00 -0.477 OA ATOM 31 H LIG 1 -7.958 3.567 2.936 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 18 20 BRANCH 6 32 ATOM 32 C LIG 1 0.246 2.346 -2.436 0.00 0.00 +0.236 C ATOM 33 N LIG 1 0.420 3.433 -1.593 0.00 0.00 -0.306 N ATOM 34 C LIG 1 0.476 4.766 -2.181 0.00 0.00 +0.131 C ATOM 35 C LIG 1 0.476 3.403 -0.138 0.00 0.00 +0.131 C ATOM 36 O LIG 1 0.192 2.483 -3.666 0.00 0.00 -0.274 OA ENDBRANCH 6 32 BRANCH 1 38 ATOM 37 C LIG 1 4.786 -0.738 -0.154 0.00 0.00 +0.234 C ATOM 38 N LIG 1 3.981 -0.972 -1.248 0.00 0.00 -0.300 N ATOM 39 H LIG 1 4.384 -0.992 -2.183 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 4.318 -0.513 0.960 0.00 0.00 -0.274 OA BRANCH 37 44 ATOM 41 C LIG 1 8.120 1.648 1.765 0.00 0.00 +0.109 C ATOM 42 C LIG 1 7.268 1.115 0.643 0.00 0.00 +0.213 C ATOM 43 N LIG 1 7.099 -0.248 0.599 0.00 0.00 -0.290 N ATOM 44 C LIG 1 6.296 -0.870 -0.446 0.00 0.00 +0.162 C ATOM 45 C LIG 1 6.721 -2.338 -0.410 0.00 0.00 +0.033 C ATOM 46 C LIG 1 7.070 -2.558 1.060 0.00 0.00 +0.021 C ATOM 47 C LIG 1 7.705 -1.238 1.473 0.00 0.00 +0.108 C ATOM 48 O LIG 1 6.759 1.867 -0.188 0.00 0.00 -0.276 OA ENDBRANCH 37 44 ENDBRANCH 1 38 TORSDOF 6