REMARK Name = BDB036527 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.613 -1.102 -1.456 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.163 -0.234 -0.472 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.337 0.700 0.174 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.003 0.720 -0.201 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.566 -0.107 -1.152 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.933 0.281 -1.175 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -2.171 1.269 -0.308 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.961 1.539 0.306 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.252 -1.050 -1.802 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.071 -2.779 -3.102 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.515 -1.988 -2.006 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.557 -0.327 -0.215 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.905 -1.248 -0.489 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.399 0.548 0.378 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.218 1.905 0.387 0.00 0.00 -0.264 N ATOM 16 H LIG 1 3.469 2.430 -0.047 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.191 2.583 1.026 0.00 0.00 -0.175 NA ATOM 18 C LIG 1 6.058 1.622 1.385 0.00 0.00 +0.093 A ATOM 19 C LIG 1 5.615 0.340 0.985 0.00 0.00 +0.070 A BRANCH 18 20 ATOM 20 C LIG 1 7.315 1.983 2.125 0.00 0.00 +0.162 C ATOM 21 C LIG 1 8.508 2.122 1.188 0.00 0.00 +0.044 C BRANCH 20 22 ATOM 22 O LIG 1 7.164 3.222 2.830 0.00 0.00 -0.386 OA ATOM 23 H LIG 1 6.402 3.653 2.389 0.00 0.00 +0.210 HD ENDBRANCH 20 22 ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 24 ATOM 24 N LIG 1 -2.896 -0.305 -1.984 0.00 0.00 -0.196 N ATOM 25 H LIG 1 -2.690 -1.176 -2.462 0.00 0.00 +0.175 HD BRANCH 24 26 ATOM 26 S LIG 1 -4.543 -0.034 -1.827 0.00 0.00 +0.081 S ATOM 27 O LIG 1 -5.180 -1.054 -2.640 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -4.767 1.368 -2.109 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.904 -0.422 -0.139 0.00 0.00 +0.191 A ATOM 30 C LIG 1 -5.648 0.444 0.666 0.00 0.00 +0.150 A ATOM 31 C LIG 1 -5.899 0.115 2.004 0.00 0.00 +0.048 A ATOM 32 C LIG 1 -5.386 -1.061 2.550 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -4.652 -1.933 1.749 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -4.438 -1.631 0.399 0.00 0.00 +0.150 A BRANCH 30 35 ATOM 35 O LIG 1 -6.250 1.561 0.158 0.00 0.00 -0.493 OA ATOM 36 C LIG 1 -5.614 2.754 0.623 0.00 0.00 +0.277 C ENDBRANCH 30 35 BRANCH 34 37 ATOM 37 O LIG 1 -3.715 -2.510 -0.369 0.00 0.00 -0.493 OA ATOM 38 C LIG 1 -4.459 -3.711 -0.603 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 26 29 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 10