REMARK Name = BDB033663 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.766 -0.012 1.087 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.686 -1.009 2.080 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.773 -1.215 3.099 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.444 -1.837 2.123 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.499 -1.671 1.222 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.464 -0.665 0.253 0.00 0.00 -0.038 A ATOM 7 C LIG 1 0.329 0.166 0.216 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.956 0.928 0.988 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -4.149 -0.203 -1.343 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -5.123 0.827 -1.609 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -5.495 1.582 -0.538 0.00 0.00 +0.150 A ATOM 12 C LIG 1 -4.679 2.534 0.048 0.00 0.00 +0.165 A ATOM 13 C LIG 1 -5.171 3.268 1.112 0.00 0.00 +0.143 A ATOM 14 N LIG 1 -6.420 3.103 1.612 0.00 0.00 -0.261 NA ATOM 15 C LIG 1 -7.212 2.200 0.995 0.00 0.00 +0.114 A ATOM 16 S LIG 1 -3.072 2.853 -0.551 0.00 0.00 +0.066 S ATOM 17 O LIG 1 -2.434 3.768 0.372 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.177 3.175 -1.957 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.311 1.350 -0.387 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -6.801 1.430 -0.080 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -2.689 0.297 -1.367 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -3.744 -2.428 -0.134 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.558 -1.144 -0.193 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.594 -0.427 -0.756 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 3.868 0.092 -0.083 0.00 0.00 -0.001 A ATOM 26 S LIG 1 4.488 1.632 -0.543 0.00 0.00 -0.090 S ATOM 27 C LIG 1 5.806 1.535 0.543 0.00 0.00 +0.055 A ATOM 28 C LIG 1 5.771 0.353 1.257 0.00 0.00 +0.019 A ATOM 29 C LIG 1 4.662 -0.470 0.899 0.00 0.00 +0.012 A BRANCH 27 30 ATOM 30 C LIG 1 6.766 2.632 0.606 0.00 0.00 +0.167 C ATOM 31 O LIG 1 6.735 3.623 -0.125 0.00 0.00 -0.292 OA ATOM 32 C LIG 1 7.864 2.512 1.637 0.00 0.00 +0.092 C ENDBRANCH 27 30 ENDBRANCH 24 25 BRANCH 24 33 ATOM 33 C LIG 1 2.831 -1.574 -1.802 0.00 0.00 +0.073 C ATOM 34 C LIG 1 1.496 -1.967 -2.483 0.00 0.00 +0.023 C ATOM 35 C LIG 1 3.452 -2.872 -1.255 0.00 0.00 +0.023 C BRANCH 33 36 ATOM 36 C LIG 1 3.709 -0.991 -2.909 0.00 0.00 +0.311 C ATOM 37 O LIG 1 3.333 -0.252 -3.806 0.00 0.00 -0.250 OA BRANCH 36 38 ATOM 38 O LIG 1 5.011 -1.322 -2.826 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 5.428 -0.820 -3.558 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 24 33 ENDBRANCH 6 24 TORSDOF 9