REMARK Name = BDB017544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.243 -0.247 -0.063 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.230 -1.571 0.176 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.593 -1.767 0.528 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.054 -3.072 0.812 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -1.211 -4.178 0.729 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.112 -4.003 0.358 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.460 -0.657 0.570 0.00 0.00 +0.129 A ATOM 8 C LIG 1 -1.996 0.629 0.303 0.00 0.00 +0.048 A ATOM 9 C LIG 1 0.591 -2.720 0.086 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.662 0.826 -0.038 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.630 -0.030 -0.508 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 2.384 1.372 0.164 0.00 0.00 +0.076 S ATOM 13 O LIG 1 2.125 2.401 -0.835 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 1.964 1.546 1.537 0.00 0.00 -0.150 OA BRANCH 12 20 ATOM 15 C LIG 1 8.396 0.231 0.052 0.00 0.00 +0.044 C ATOM 16 C LIG 1 6.931 0.536 0.161 0.00 0.00 -0.050 A ATOM 17 C LIG 1 6.438 1.786 -0.209 0.00 0.00 +0.008 A ATOM 18 C LIG 1 5.063 2.080 -0.153 0.00 0.00 -0.023 A ATOM 19 C LIG 1 4.663 3.492 -0.494 0.00 0.00 +0.046 C ATOM 20 C LIG 1 4.154 1.058 0.221 0.00 0.00 +0.115 A ATOM 21 C LIG 1 4.649 -0.186 0.670 0.00 0.00 -0.023 A ATOM 22 C LIG 1 3.805 -1.302 1.217 0.00 0.00 +0.046 C ATOM 23 C LIG 1 6.033 -0.437 0.598 0.00 0.00 +0.008 A ENDBRANCH 12 20 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 1.759 -0.187 -1.993 0.00 0.00 +0.251 C BRANCH 24 25 ATOM 25 C LIG 1 3.094 0.081 -2.637 0.00 0.00 +0.324 C ATOM 26 O LIG 1 3.909 -0.793 -2.895 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 O LIG 1 3.319 1.384 -2.928 0.00 0.00 -0.479 OA ATOM 28 H LIG 1 2.665 2.008 -2.527 0.00 0.00 +0.295 HD ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 O LIG 1 -3.772 -0.848 0.933 0.00 0.00 -0.483 OA BRANCH 29 30 ATOM 30 C LIG 1 -4.716 -0.489 -0.096 0.00 0.00 +0.214 C BRANCH 30 31 ATOM 31 C LIG 1 -5.470 0.784 0.255 0.00 0.00 -0.007 A ATOM 32 C LIG 1 -5.622 1.211 1.584 0.00 0.00 +0.007 A ATOM 33 C LIG 1 -6.321 2.382 1.879 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.880 3.141 0.854 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.742 2.728 -0.470 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.044 1.557 -0.768 0.00 0.00 +0.007 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.643 -1.677 -0.354 0.00 0.00 +0.169 C BRANCH 37 38 ATOM 38 C LIG 1 -6.462 -2.056 0.845 0.00 0.00 +0.309 C ATOM 39 O LIG 1 -7.589 -1.669 1.102 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -5.843 -2.937 1.654 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -6.481 -3.074 2.385 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 30 37 ENDBRANCH 29 30 ENDBRANCH 7 29 TORSDOF 12