REMARK Name = BDB062888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 CA LIG 1 -2.044 -1.711 -0.967 0.00 0.00 +0.213 C ENDROOT BRANCH 1 7 ATOM 2 C LIG 1 1.686 -0.878 -1.313 0.00 0.00 -0.029 A ATOM 3 C LIG 1 1.713 -0.223 -2.564 0.00 0.00 -0.046 A ATOM 4 C LIG 1 2.990 0.306 -3.159 0.00 0.00 +0.044 C ATOM 5 C LIG 1 0.513 -0.034 -3.268 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.699 -0.508 -2.765 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.740 -1.197 -1.548 0.00 0.00 -0.016 A ATOM 8 C LIG 1 0.457 -1.377 -0.838 0.00 0.00 +0.011 A BRANCH 2 9 ATOM 9 C LIG 1 2.954 -1.111 -0.511 0.00 0.00 +0.141 C BRANCH 9 10 ATOM 10 N LIG 1 2.723 -1.142 0.932 0.00 0.00 -0.186 NA ATOM 11 H LIG 1 2.130 -0.420 1.339 0.00 0.00 +0.148 HD BRANCH 10 12 ATOM 12 S LIG 1 3.936 -1.703 1.937 0.00 0.00 +0.059 S ATOM 13 O LIG 1 4.331 -3.014 1.472 0.00 0.00 -0.153 OA ATOM 14 O LIG 1 3.500 -1.471 3.295 0.00 0.00 -0.153 OA BRANCH 12 18 ATOM 15 C LIG 1 7.360 1.203 1.091 0.00 0.00 +0.120 A ATOM 16 C LIG 1 6.265 1.600 1.868 0.00 0.00 +0.047 A ATOM 17 C LIG 1 5.220 0.714 2.133 0.00 0.00 +0.032 A ATOM 18 C LIG 1 5.269 -0.576 1.603 0.00 0.00 +0.105 A ATOM 19 C LIG 1 6.361 -0.990 0.836 0.00 0.00 +0.032 A ATOM 20 C LIG 1 7.404 -0.095 0.578 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 9.477 1.802 0.189 0.00 0.00 +0.277 C ATOM 22 O LIG 1 8.308 2.171 0.911 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 2 9 ENDBRANCH 1 7 BRANCH 1 23 ATOM 23 N LIG 1 -2.915 -0.596 -0.606 0.00 0.00 -0.295 N ATOM 24 H LIG 1 -3.530 -0.239 -1.328 0.00 0.00 +0.150 HD ATOM 25 C LIG 1 -2.779 0.070 0.585 0.00 0.00 +0.246 C ATOM 26 O LIG 1 -1.991 -0.231 1.469 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 -3.625 1.267 0.724 0.00 0.00 +0.045 A ATOM 28 C LIG 1 -5.013 1.227 0.737 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -5.990 0.148 0.725 0.00 0.00 -0.006 A ATOM 30 C LIG 1 -7.284 0.699 0.716 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -7.150 2.167 0.751 0.00 0.00 +0.194 C ATOM 32 O LIG 1 -8.049 2.981 0.752 0.00 0.00 -0.287 OA ATOM 33 C LIG 1 -8.443 -0.054 0.706 0.00 0.00 +0.012 A ATOM 34 C LIG 1 -8.297 -1.439 0.715 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.017 -2.021 0.746 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.858 -1.231 0.758 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -5.702 2.454 0.784 0.00 0.00 +0.031 A ATOM 38 C LIG 1 -5.086 3.692 0.850 0.00 0.00 +0.012 A ATOM 39 C LIG 1 -3.693 3.712 0.874 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -2.967 2.510 0.811 0.00 0.00 +0.014 A ENDBRANCH 25 27 ENDBRANCH 1 23 BRANCH 1 41 ATOM 41 C LIG 1 -2.796 -2.617 -1.948 0.00 0.00 +0.330 C ATOM 42 O LIG 1 -3.722 -2.278 -2.674 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 OXT LIG 1 -2.332 -3.884 -1.982 0.00 0.00 -0.479 OA ATOM 44 HXT LIG 1 -2.876 -4.330 -2.664 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 10