REMARK Name = BDB062106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.066 -0.810 -0.440 0.00 0.00 +0.111 A ATOM 2 N LIG 1 -0.939 0.091 0.146 0.00 0.00 -0.324 N ATOM 3 C LIG 1 -2.088 -0.606 0.490 0.00 0.00 +0.069 A ATOM 4 C LIG 1 -1.835 -1.912 0.088 0.00 0.00 +0.090 A ATOM 5 C LIG 1 -2.801 -2.910 0.287 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -4.016 -2.569 0.896 0.00 0.00 -0.011 A ATOM 7 C LIG 1 -4.255 -1.246 1.289 0.00 0.00 +0.011 A ATOM 8 C LIG 1 -3.299 -0.240 1.096 0.00 0.00 +0.028 A ATOM 9 N LIG 1 -0.597 -2.017 -0.477 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.031 -3.578 1.112 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -4.856 -4.729 1.850 0.00 0.00 +0.142 A ATOM 12 C LIG 1 -3.734 -5.322 2.603 0.00 0.00 +0.090 C ATOM 13 O LIG 1 -6.018 -5.436 1.856 0.00 0.00 -0.359 OA ATOM 14 N LIG 1 -6.979 -4.760 1.130 0.00 0.00 -0.083 NA ATOM 15 C LIG 1 -6.383 -3.648 0.681 0.00 0.00 +0.088 A ATOM 16 C LIG 1 -7.138 -2.690 -0.158 0.00 0.00 +0.070 C ENDBRANCH 6 10 BRANCH 2 17 ATOM 17 C LIG 1 -0.759 1.522 0.374 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -0.755 2.340 -0.925 0.00 0.00 +0.042 C ATOM 19 C LIG 1 -0.638 3.830 -0.622 0.00 0.00 +0.111 C ATOM 20 N LIG 1 0.553 4.060 0.226 0.00 0.00 -0.181 NA ATOM 21 C LIG 1 0.497 3.366 1.533 0.00 0.00 +0.111 C ATOM 22 C LIG 1 0.425 1.862 1.289 0.00 0.00 +0.042 C BRANCH 20 23 ATOM 23 S LIG 1 1.226 5.621 0.208 0.00 0.00 +0.029 S ATOM 24 O LIG 1 2.418 5.598 1.027 0.00 0.00 -0.158 OA ATOM 25 O LIG 1 1.264 6.071 -1.166 0.00 0.00 -0.158 OA ATOM 26 C LIG 1 -0.007 6.581 1.064 0.00 0.00 +0.215 C ENDBRANCH 20 23 ENDBRANCH 2 17 BRANCH 1 27 ATOM 27 C LIG 1 1.301 -0.519 -0.973 0.00 0.00 +0.079 C BRANCH 27 28 ATOM 28 C LIG 1 2.376 -1.169 -0.096 0.00 0.00 +0.043 C BRANCH 28 33 ATOM 29 C LIG 1 6.351 -0.415 -1.655 0.00 0.00 +0.138 A ATOM 30 C LIG 1 5.788 0.432 -0.687 0.00 0.00 +0.083 A ATOM 31 CL LIG 1 6.649 1.805 -0.080 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 4.506 0.191 -0.180 0.00 0.00 +0.027 A ATOM 33 C LIG 1 3.764 -0.909 -0.626 0.00 0.00 -0.045 A ATOM 34 C LIG 1 4.322 -1.751 -1.595 0.00 0.00 +0.007 A ATOM 35 C LIG 1 5.604 -1.508 -2.103 0.00 0.00 +0.047 A BRANCH 29 37 ATOM 36 C LIG 1 8.193 -0.942 -3.083 0.00 0.00 +0.277 C ATOM 37 O LIG 1 7.612 -0.104 -2.094 0.00 0.00 -0.494 OA ENDBRANCH 29 37 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 7