REMARK Name = BDB062758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.390 0.991 -0.551 0.00 0.00 +0.145 A ATOM 2 C LIG 1 -1.316 0.404 0.335 0.00 0.00 +0.094 A ATOM 3 C LIG 1 -0.894 -0.546 1.270 0.00 0.00 +0.030 A ATOM 4 C LIG 1 0.451 -0.902 1.353 0.00 0.00 +0.027 A ATOM 5 C LIG 1 1.378 -0.293 0.507 0.00 0.00 +0.055 A ATOM 6 C LIG 1 0.956 0.631 -0.455 0.00 0.00 +0.072 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.757 -0.694 0.474 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 3.590 -0.601 1.958 0.00 0.00 +0.075 S ATOM 9 O LIG 1 3.311 0.675 2.583 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 3.370 -1.845 2.670 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 5.290 -0.561 1.440 0.00 0.00 +0.109 A ATOM 12 C LIG 1 6.121 -1.659 1.663 0.00 0.00 +0.032 A ATOM 13 C LIG 1 7.448 -1.607 1.233 0.00 0.00 +0.047 A ATOM 14 C LIG 1 7.950 -0.467 0.595 0.00 0.00 +0.120 A ATOM 15 C LIG 1 7.112 0.632 0.390 0.00 0.00 +0.047 A ATOM 16 C LIG 1 5.781 0.589 0.817 0.00 0.00 +0.032 A BRANCH 14 17 ATOM 17 O LIG 1 9.263 -0.556 0.221 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 9.842 0.598 -0.374 0.00 0.00 +0.277 C ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 3.038 -1.898 -0.360 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 C LIG 1 3.982 -1.534 -1.485 0.00 0.00 +0.324 C ATOM 21 O LIG 1 4.168 -0.430 -1.972 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 4.639 -2.608 -1.973 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 5.216 -2.240 -2.676 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 5 7 BRANCH 2 24 ATOM 24 N LIG 1 -2.738 0.656 0.273 0.00 0.00 -0.189 N BRANCH 24 25 ATOM 25 S LIG 1 -3.521 -0.213 -0.979 0.00 0.00 +0.075 S ATOM 26 O LIG 1 -3.082 -1.594 -0.949 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.455 0.557 -2.205 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -5.221 -0.215 -0.450 0.00 0.00 +0.109 A ATOM 29 C LIG 1 -5.602 -1.041 0.610 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -6.933 -1.048 1.040 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -7.880 -0.241 0.405 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -7.488 0.568 -0.668 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -6.162 0.582 -1.104 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 O LIG 1 -9.205 -0.149 0.731 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -9.664 -0.976 1.794 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -3.142 2.083 0.420 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C LIG 1 -4.261 2.213 1.427 0.00 0.00 +0.324 C ATOM 38 O LIG 1 -4.480 1.496 2.391 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.054 3.280 1.189 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 -5.735 3.229 1.894 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 2 24 BRANCH 1 41 ATOM 41 O LIG 1 -0.891 1.902 -1.441 0.00 0.00 -0.490 OA BRANCH 41 43 ATOM 42 C LIG 1 -0.086 1.220 -3.641 0.00 0.00 +0.048 C ATOM 43 C LIG 1 -0.104 2.294 -2.566 0.00 0.00 +0.226 C ENDBRANCH 41 43 ENDBRANCH 1 41 TORSDOF 16