REMARK Name = BDB048615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.884 -0.381 -1.077 0.00 0.00 +0.206 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.440 -1.287 -2.164 0.00 0.00 -0.007 A ATOM 3 C LIG 1 -2.553 -2.673 -1.972 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -3.061 -3.493 -2.981 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.454 -2.938 -4.197 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.336 -1.566 -4.408 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.829 -0.744 -3.399 0.00 0.00 +0.007 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.347 -0.401 -1.137 0.00 0.00 +0.054 C BRANCH 8 9 ATOM 9 C LIG 1 0.286 0.686 -0.263 0.00 0.00 +0.039 C BRANCH 9 13 ATOM 10 C LIG 1 4.606 0.545 -0.510 0.00 0.00 -0.044 A ATOM 11 C LIG 1 3.927 -0.115 0.522 0.00 0.00 +0.004 A ATOM 12 C LIG 1 2.534 -0.064 0.604 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.792 0.650 -0.344 0.00 0.00 -0.047 A ATOM 14 C LIG 1 2.468 1.305 -1.381 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.862 1.253 -1.463 0.00 0.00 +0.004 A BRANCH 10 16 ATOM 16 C LIG 1 6.116 0.490 -0.604 0.00 0.00 +0.078 C BRANCH 16 17 ATOM 17 C LIG 1 6.870 1.296 0.473 0.00 0.00 +0.230 C BRANCH 17 18 ATOM 18 C LIG 1 6.403 2.761 0.479 0.00 0.00 +0.334 C ATOM 19 O LIG 1 5.987 3.409 1.427 0.00 0.00 -0.248 OA BRANCH 18 20 ATOM 20 O LIG 1 6.562 3.366 -0.723 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 6.223 4.273 -0.564 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 BRANCH 17 22 ATOM 22 O LIG 1 6.772 0.589 1.713 0.00 0.00 -0.365 OA BRANCH 22 24 ATOM 23 C LIG 1 7.537 0.170 3.931 0.00 0.00 +0.034 C ATOM 24 C LIG 1 7.691 1.046 2.702 0.00 0.00 +0.157 C ENDBRANCH 22 24 ENDBRANCH 17 22 ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 O LIG 1 -2.316 -0.872 0.216 0.00 0.00 -0.466 OA BRANCH 25 26 ATOM 26 C LIG 1 -2.943 -0.051 1.086 0.00 0.00 +0.229 C ATOM 27 S LIG 1 -2.450 -0.093 2.669 0.00 0.00 +0.006 S BRANCH 26 28 ATOM 28 N LIG 1 -3.962 0.758 0.669 0.00 0.00 -0.305 N ATOM 29 H LIG 1 -4.335 1.309 1.432 0.00 0.00 +0.150 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.969 0.358 -0.299 0.00 0.00 +0.140 C BRANCH 30 31 ATOM 31 C LIG 1 -6.226 -0.091 0.402 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -7.257 0.819 0.680 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -8.407 0.398 1.352 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.533 -0.930 1.760 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.509 -1.840 1.498 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.359 -1.423 0.827 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 15