REMARK Name = BDB032098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.675 -2.303 -0.491 0.00 0.00 -0.047 A ATOM 2 C LIG 1 2.486 -1.164 -0.368 0.00 0.00 +0.012 A ATOM 3 C LIG 1 3.885 -1.267 -0.365 0.00 0.00 -0.018 A ATOM 4 C LIG 1 4.467 -2.536 -0.496 0.00 0.00 +0.008 A ATOM 5 C LIG 1 3.670 -3.674 -0.629 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.280 -3.558 -0.628 0.00 0.00 +0.003 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 4.724 -0.075 -0.223 0.00 0.00 -0.018 A ATOM 8 C LIG 1 5.259 0.275 1.026 0.00 0.00 +0.013 A ATOM 9 C LIG 1 6.088 1.400 1.174 0.00 0.00 -0.031 A ATOM 10 C LIG 1 6.360 2.190 0.050 0.00 0.00 +0.005 A ATOM 11 C LIG 1 5.825 1.859 -1.195 0.00 0.00 +0.001 A ATOM 12 C LIG 1 5.014 0.733 -1.331 0.00 0.00 +0.008 A BRANCH 9 13 ATOM 13 C LIG 1 6.681 1.747 2.518 0.00 0.00 +0.141 C BRANCH 13 14 ATOM 14 N LIG 1 7.499 0.674 3.061 0.00 0.00 -0.186 NA ATOM 15 H LIG 1 7.081 -0.217 3.310 0.00 0.00 +0.148 HD BRANCH 14 16 ATOM 16 S LIG 1 9.160 0.716 2.958 0.00 0.00 +0.059 S ATOM 17 O LIG 1 9.598 2.006 3.442 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 9.638 -0.518 3.541 0.00 0.00 -0.153 OA BRANCH 16 19 ATOM 19 C LIG 1 9.465 0.635 1.213 0.00 0.00 +0.105 A ATOM 20 C LIG 1 10.029 1.728 0.549 0.00 0.00 +0.028 A ATOM 21 C LIG 1 10.258 1.650 -0.825 0.00 0.00 +0.002 A ATOM 22 C LIG 1 9.931 0.486 -1.523 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.380 -0.607 -0.852 0.00 0.00 +0.002 A ATOM 24 C LIG 1 9.151 -0.539 0.521 0.00 0.00 +0.028 A ENDBRANCH 16 19 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 3 7 BRANCH 1 25 ATOM 25 C LIG 1 0.172 -2.173 -0.499 0.00 0.00 +0.035 C BRANCH 25 26 ATOM 26 C LIG 1 -0.358 -1.876 -1.906 0.00 0.00 +0.012 C BRANCH 26 27 ATOM 27 C LIG 1 -1.884 -1.820 -1.956 0.00 0.00 +0.077 C BRANCH 27 33 ATOM 28 N LIG 1 -2.470 0.608 -1.781 0.00 0.00 -0.280 N ATOM 29 C LIG 1 -3.034 1.423 -0.827 0.00 0.00 +0.347 A ATOM 30 O LIG 1 -3.326 2.603 -0.944 0.00 0.00 -0.245 OA ATOM 31 N LIG 1 -3.220 0.608 0.287 0.00 0.00 -0.209 N ATOM 32 N LIG 1 -2.847 -0.685 -0.000 0.00 0.00 -0.153 NA ATOM 33 C LIG 1 -2.421 -0.620 -1.230 0.00 0.00 +0.134 A BRANCH 28 35 ATOM 34 C LIG 1 -3.447 0.921 -4.014 0.00 0.00 +0.027 C ATOM 35 C LIG 1 -2.206 1.033 -3.142 0.00 0.00 +0.125 C ENDBRANCH 28 35 BRANCH 31 36 ATOM 36 C LIG 1 -3.929 0.977 1.488 0.00 0.00 +0.184 C BRANCH 36 37 ATOM 37 C LIG 1 -5.411 0.720 1.376 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -5.950 -0.518 1.740 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -7.323 -0.765 1.620 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -8.201 0.212 1.124 0.00 0.00 -0.042 A ATOM 41 C LIG 1 -7.640 1.447 0.745 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -6.269 1.698 0.866 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -9.714 -0.025 0.981 0.00 0.00 -0.013 C ATOM 44 C LIG 1 -10.176 -1.419 1.461 0.00 0.00 +0.015 C ATOM 45 C LIG 1 -10.122 0.107 -0.502 0.00 0.00 +0.015 C ATOM 46 C LIG 1 -10.485 1.022 1.815 0.00 0.00 +0.015 C ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 27 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 13