REMARK Name = BDB062052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.584 -0.667 -0.774 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -0.022 0.388 -1.468 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -1.374 0.322 -1.826 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -2.110 -0.838 -1.508 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.487 -1.904 -0.850 0.00 0.00 +0.030 A ATOM 6 C LIG 1 -0.144 -1.821 -0.492 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -2.052 1.312 -2.488 0.00 0.00 -0.485 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.336 2.441 -2.997 0.00 0.00 +0.264 C BRANCH 8 9 ATOM 9 C LIG 1 -1.028 3.498 -1.962 0.00 0.00 -0.010 A ATOM 10 C LIG 1 -1.919 3.776 -0.917 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.626 4.762 0.027 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -0.449 5.512 -0.071 0.00 0.00 -0.050 A ATOM 13 C LIG 1 -0.112 6.538 0.968 0.00 0.00 +0.044 C ATOM 14 C LIG 1 0.440 5.244 -1.118 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.150 4.253 -2.060 0.00 0.00 +0.007 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 16 ATOM 16 N LIG 1 1.995 -0.682 -0.483 0.00 0.00 -0.192 N BRANCH 16 17 ATOM 17 S LIG 1 2.620 0.713 0.273 0.00 0.00 +0.075 S ATOM 18 O LIG 1 1.722 1.147 1.319 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 3.039 1.608 -0.789 0.00 0.00 -0.150 OA BRANCH 17 23 ATOM 20 C LIG 1 6.382 -0.911 2.301 0.00 0.00 +0.120 A ATOM 21 C LIG 1 5.129 -1.481 2.561 0.00 0.00 +0.047 A ATOM 22 C LIG 1 3.977 -0.980 1.952 0.00 0.00 +0.032 A ATOM 23 C LIG 1 4.085 0.098 1.071 0.00 0.00 +0.109 A ATOM 24 C LIG 1 5.327 0.683 0.806 0.00 0.00 +0.032 A ATOM 25 C LIG 1 6.476 0.175 1.425 0.00 0.00 +0.047 A BRANCH 20 27 ATOM 26 C LIG 1 8.730 -1.027 2.668 0.00 0.00 +0.277 C ATOM 27 O LIG 1 7.422 -1.499 2.965 0.00 0.00 -0.495 OA ENDBRANCH 20 27 ENDBRANCH 17 23 ENDBRANCH 16 17 BRANCH 16 28 ATOM 28 C LIG 1 2.851 -1.269 -1.552 0.00 0.00 +0.251 C BRANCH 28 29 ATOM 29 C LIG 1 3.222 -2.711 -1.255 0.00 0.00 +0.324 C ATOM 30 O LIG 1 2.913 -3.335 -0.249 0.00 0.00 -0.249 OA BRANCH 29 31 ATOM 31 O LIG 1 3.965 -3.279 -2.240 0.00 0.00 -0.479 OA ATOM 32 H LIG 1 4.160 -2.702 -3.003 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 1 16 BRANCH 4 33 ATOM 33 N LIG 1 -3.515 -0.996 -1.804 0.00 0.00 -0.189 N BRANCH 33 34 ATOM 34 S LIG 1 -4.599 -0.283 -0.698 0.00 0.00 +0.075 S ATOM 35 O LIG 1 -5.921 -0.706 -1.128 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 -4.307 1.125 -0.548 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.251 -1.114 0.828 0.00 0.00 +0.109 A ATOM 38 C LIG 1 -3.548 -0.455 1.839 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -3.293 -1.128 3.034 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -3.736 -2.441 3.229 0.00 0.00 +0.120 A ATOM 41 C LIG 1 -4.452 -3.084 2.214 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -4.716 -2.420 1.013 0.00 0.00 +0.032 A BRANCH 40 43 ATOM 43 O LIG 1 -3.416 -2.976 4.450 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -3.759 -4.340 4.660 0.00 0.00 +0.277 C ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 -3.909 -0.822 -3.230 0.00 0.00 +0.251 C BRANCH 45 46 ATOM 46 C LIG 1 -4.629 -2.058 -3.732 0.00 0.00 +0.324 C ATOM 47 O LIG 1 -4.186 -2.777 -4.618 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 -5.809 -2.329 -3.131 0.00 0.00 -0.479 OA ATOM 49 H LIG 1 -6.059 -1.693 -2.417 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 4 33 TORSDOF 17