REMARK Name = BDB058767 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 0 -1.282 0.603 -0.545 0.00 0.00 +0.060 A ATOM 2 C UNK A 0 -0.321 1.591 -0.873 0.00 0.00 +0.007 A ATOM 3 C UNK A 0 1.060 1.243 -0.817 0.00 0.00 +0.005 A ATOM 4 C UNK A 0 2.002 2.231 -1.201 0.00 0.00 +0.010 A ATOM 5 C UNK A 0 1.625 3.516 -1.593 0.00 0.00 +0.001 A ATOM 6 C UNK A 0 0.285 3.856 -1.622 0.00 0.00 +0.001 A ATOM 7 C UNK A 0 1.457 -0.069 -0.395 0.00 0.00 +0.036 A ATOM 8 C UNK A 0 0.462 -1.021 -0.139 0.00 0.00 +0.025 A ATOM 9 C UNK A 0 -0.672 2.905 -1.272 0.00 0.00 +0.010 A ATOM 10 C UNK A 0 -0.887 -0.688 -0.201 0.00 0.00 +0.027 A ENDROOT BRANCH 7 11 ATOM 11 N UNK A 1 2.824 -0.410 -0.368 0.00 0.00 -0.329 N ATOM 12 H UNK A 1 3.378 0.378 -0.021 0.00 0.00 +0.147 HD BRANCH 11 13 ATOM 13 C UNK A 1 3.319 -1.635 0.305 0.00 0.00 +0.206 C BRANCH 13 14 ATOM 14 C UNK A 1 3.184 -1.554 1.826 0.00 0.00 +0.327 C ATOM 15 O UNK A 1 3.057 -0.556 2.517 0.00 0.00 -0.249 OA BRANCH 14 16 ATOM 16 O UNK A 1 3.219 -2.772 2.416 0.00 0.00 -0.479 OA ATOM 17 H UNK A 1 3.112 -2.555 3.368 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C UNK A 1 4.808 -1.827 -0.039 0.00 0.00 +0.194 C BRANCH 18 19 ATOM 19 O UNK A 1 5.548 -0.652 0.318 0.00 0.00 -0.372 OA BRANCH 19 20 ATOM 20 C UNK A 1 6.934 -0.611 -0.050 0.00 0.00 +0.061 C ATOM 21 C UNK A 1 7.104 -0.571 -1.573 0.00 0.00 +0.041 C ATOM 22 C UNK A 1 7.461 0.705 0.540 0.00 0.00 +0.041 C ATOM 23 C UNK A 1 7.721 -1.776 0.559 0.00 0.00 +0.041 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 11 13 ENDBRANCH 7 11 BRANCH 1 24 ATOM 24 N UNK A 0 -2.706 0.809 -0.588 0.00 0.00 -0.192 N BRANCH 24 25 ATOM 25 S UNK A 0 -3.397 1.652 0.709 0.00 0.00 +0.075 S ATOM 26 O UNK A 0 -2.703 1.329 1.938 0.00 0.00 -0.150 OA ATOM 27 O UNK A 0 -3.602 3.027 0.301 0.00 0.00 -0.150 OA BRANCH 25 31 ATOM 28 C UNK A 0 -7.511 -0.324 1.016 0.00 0.00 +0.120 A ATOM 29 C UNK A 0 -6.371 -0.996 1.462 0.00 0.00 +0.047 A ATOM 30 C UNK A 0 -5.116 -0.385 1.373 0.00 0.00 +0.032 A ATOM 31 C UNK A 0 -5.006 0.896 0.826 0.00 0.00 +0.109 A ATOM 32 C UNK A 0 -6.141 1.584 0.393 0.00 0.00 +0.032 A ATOM 33 C UNK A 0 -7.389 0.965 0.486 0.00 0.00 +0.047 A BRANCH 28 35 ATOM 34 C UNK A 0 -8.979 -2.095 1.620 0.00 0.00 +0.277 C ATOM 35 O UNK A 0 -8.790 -0.809 1.041 0.00 0.00 -0.495 OA ENDBRANCH 28 35 ENDBRANCH 25 31 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C UNK A 0 -3.336 0.931 -1.922 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C UNK A 0 -4.235 -0.256 -2.188 0.00 0.00 +0.324 C ATOM 38 O UNK A 0 -4.178 -1.364 -1.679 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O UNK A 0 -5.170 0.007 -3.127 0.00 0.00 -0.479 OA ATOM 40 H UNK A 0 -5.684 -0.826 -3.189 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 1 24 TORSDOF 14