REMARK Name = BDB033553 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.947 -0.450 1.853 0.00 0.00 -0.195 N ATOM 2 H LIG 1 -0.595 0.327 2.409 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.288 -0.749 0.667 0.00 0.00 +0.207 A ATOM 4 C LIG 1 0.949 -0.168 0.291 0.00 0.00 +0.153 A ATOM 5 C LIG 1 1.230 -0.733 -0.936 0.00 0.00 +0.188 A ATOM 6 C LIG 1 2.373 -0.430 -1.662 0.00 0.00 +0.058 A ATOM 7 C LIG 1 3.233 0.498 -1.056 0.00 0.00 -0.004 A ATOM 8 C LIG 1 2.880 1.033 0.192 0.00 0.00 +0.117 A ATOM 9 O LIG 1 0.230 -1.587 -1.276 0.00 0.00 -0.351 OA ATOM 10 N LIG 1 1.758 0.740 0.899 0.00 0.00 -0.248 NA ATOM 11 N LIG 1 -0.730 -1.596 -0.271 0.00 0.00 -0.059 NA BRANCH 7 12 ATOM 12 C LIG 1 4.508 0.925 -1.735 0.00 0.00 +0.180 C BRANCH 12 13 ATOM 13 N LIG 1 5.682 0.514 -0.978 0.00 0.00 -0.267 N ATOM 14 N LIG 1 6.247 1.368 -0.099 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 7.275 0.674 0.398 0.00 0.00 +0.134 A ATOM 16 C LIG 1 7.375 -0.612 -0.164 0.00 0.00 +0.041 A ATOM 17 C LIG 1 6.331 -0.686 -1.056 0.00 0.00 +0.108 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 S LIG 1 -2.519 -0.892 2.194 0.00 0.00 +0.081 S ATOM 19 O LIG 1 -2.555 -2.340 2.207 0.00 0.00 -0.150 OA ATOM 20 O LIG 1 -2.899 -0.142 3.377 0.00 0.00 -0.150 OA BRANCH 18 22 ATOM 21 C LIG 1 -4.415 -1.027 0.176 0.00 0.00 +0.150 A ATOM 22 C LIG 1 -3.475 -0.243 0.852 0.00 0.00 +0.191 A ATOM 23 C LIG 1 -3.295 1.093 0.466 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -3.999 1.617 -0.625 0.00 0.00 +0.048 A ATOM 25 C LIG 1 -4.929 0.829 -1.297 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -5.150 -0.483 -0.885 0.00 0.00 +0.048 A BRANCH 21 28 ATOM 27 C LIG 1 -4.227 -3.277 -0.304 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -4.737 -2.289 0.594 0.00 0.00 -0.493 OA ENDBRANCH 21 28 BRANCH 23 29 ATOM 29 O LIG 1 -2.386 1.897 1.105 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 -3.047 2.900 1.882 0.00 0.00 +0.277 C ENDBRANCH 23 29 ENDBRANCH 18 22 ENDBRANCH 1 18 TORSDOF 7