REMARK Name = BDB048579 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.857 1.938 0.179 0.00 0.00 +0.109 A ATOM 2 C LIG 1 0.768 1.914 1.052 0.00 0.00 +0.030 A ATOM 3 C LIG 1 -0.358 1.155 0.724 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.408 0.422 -0.471 0.00 0.00 +0.034 A ATOM 5 C LIG 1 0.685 0.469 -1.340 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.816 1.229 -1.022 0.00 0.00 +0.030 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.581 -0.316 -0.719 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -2.308 -0.248 -0.018 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.876 -1.106 -1.814 0.00 0.00 +0.237 C ATOM 10 O LIG 1 -1.126 -1.335 -2.761 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.259 -1.776 -1.758 0.00 0.00 +0.221 C BRANCH 11 12 ATOM 12 N LIG 1 -4.184 -1.239 -0.760 0.00 0.00 -0.296 N ATOM 13 C LIG 1 -4.895 -0.023 -0.981 0.00 0.00 +0.071 A ATOM 14 C LIG 1 -5.789 0.423 0.012 0.00 0.00 +0.088 A ATOM 15 C LIG 1 -6.487 1.622 -0.171 0.00 0.00 +0.030 A ATOM 16 C LIG 1 -6.307 2.383 -1.324 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -5.423 1.948 -2.305 0.00 0.00 +0.002 A ATOM 18 N LIG 1 -6.027 -0.282 1.201 0.00 0.00 -0.245 NA ATOM 19 C LIG 1 -5.386 -1.392 1.398 0.00 0.00 +0.103 A ATOM 20 C LIG 1 -5.624 -2.185 2.651 0.00 0.00 +0.071 C ATOM 21 C LIG 1 -4.720 0.752 -2.137 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -4.367 -1.952 0.420 0.00 0.00 +0.273 A ATOM 23 O LIG 1 -3.752 -2.966 0.727 0.00 0.00 -0.266 OA ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 S LIG 1 3.288 2.900 0.600 0.00 0.00 +0.074 S ATOM 25 O LIG 1 2.815 4.220 0.956 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 4.296 2.700 -0.417 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 N LIG 1 3.786 2.179 2.044 0.00 0.00 -0.197 N ATOM 28 H LIG 1 3.619 2.892 2.757 0.00 0.00 +0.176 HD BRANCH 27 29 ATOM 29 C LIG 1 5.056 1.608 2.203 0.00 0.00 +0.150 C ATOM 30 S LIG 1 6.150 2.306 3.250 0.00 0.00 -0.017 S BRANCH 29 31 ATOM 31 N LIG 1 5.373 0.429 1.603 0.00 0.00 -0.325 N ATOM 32 H LIG 1 6.335 0.141 1.739 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 4.519 -0.397 0.773 0.00 0.00 +0.103 C BRANCH 33 34 ATOM 34 C LIG 1 4.989 -1.849 0.706 0.00 0.00 +0.018 C BRANCH 34 36 ATOM 35 C LIG 1 6.357 -1.630 -1.441 0.00 0.00 +0.004 C ATOM 36 C LIG 1 6.340 -2.064 0.016 0.00 0.00 -0.002 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 10