REMARK Name = BDB033944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.363 1.768 -2.178 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 0.178 4.191 -2.236 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -0.206 3.075 -1.535 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -0.633 3.176 -0.617 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.500 4.152 -3.418 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 0.617 6.672 -2.180 0.00 0.00 +0.013 C ATOM 7 C LIG 1 0.170 5.452 -1.396 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -1.268 0.912 -1.266 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.524 -0.367 -1.702 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -1.142 -0.697 -2.579 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.768 1.376 -0.240 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.421 -1.271 -0.968 0.00 0.00 +0.091 C BRANCH 12 13 ATOM 13 C LIG 1 -3.880 -1.034 -1.409 0.00 0.00 +0.058 C BRANCH 13 14 ATOM 14 C LIG 1 -4.899 -1.740 -0.549 0.00 0.00 -0.046 A ATOM 15 C LIG 1 -5.155 -1.293 0.754 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.088 -1.949 1.557 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -6.776 -3.056 1.065 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.532 -3.507 -0.230 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.599 -2.853 -1.036 0.00 0.00 +0.004 A ENDBRANCH 13 14 ENDBRANCH 12 13 BRANCH 12 20 ATOM 20 C LIG 1 -1.982 -2.738 -1.187 0.00 0.00 +0.100 C BRANCH 20 21 ATOM 21 N LIG 1 -0.591 -2.975 -0.781 0.00 0.00 -0.328 NA ATOM 22 H LIG 1 0.003 -2.209 -1.125 0.00 0.00 +0.118 HD ATOM 23 H LIG 1 -0.529 -2.872 0.233 0.00 0.00 +0.118 HD ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 0.974 1.109 -2.532 0.00 0.00 +0.094 C BRANCH 24 25 ATOM 25 C LIG 1 1.703 0.554 -1.346 0.00 0.00 +0.082 A ATOM 26 S LIG 1 2.725 1.550 -0.394 0.00 0.00 -0.072 S ATOM 27 C LIG 1 3.118 0.200 0.599 0.00 0.00 +0.039 A ATOM 28 C LIG 1 2.444 -0.924 0.123 0.00 0.00 +0.078 A ATOM 29 C LIG 1 2.638 -2.154 0.781 0.00 0.00 +0.029 A ATOM 30 C LIG 1 3.484 -2.225 1.894 0.00 0.00 +0.006 A ATOM 31 C LIG 1 4.151 -1.091 2.371 0.00 0.00 -0.044 A ATOM 32 C LIG 1 3.970 0.141 1.716 0.00 0.00 +0.021 A ATOM 33 N LIG 1 1.630 -0.708 -0.980 0.00 0.00 -0.244 NA BRANCH 31 34 ATOM 34 C LIG 1 5.062 -1.211 3.584 0.00 0.00 +0.013 C ATOM 35 C LIG 1 6.513 -0.875 3.232 0.00 0.00 +0.012 C ATOM 36 C LIG 1 4.567 -0.347 4.746 0.00 0.00 +0.012 C ENDBRANCH 31 34 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 11