REMARK Name = BDB017538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.229 1.235 -0.527 0.00 0.00 +0.130 A ATOM 2 C LIG 1 1.809 0.385 0.519 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.439 0.375 0.884 0.00 0.00 +0.008 A ATOM 4 C LIG 1 0.040 -0.478 1.941 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.949 -1.300 2.610 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.285 -1.289 2.242 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.469 1.213 0.179 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.000 2.100 -0.800 0.00 0.00 +0.029 A ATOM 9 C LIG 1 2.711 -0.453 1.210 0.00 0.00 +0.012 A ATOM 10 C LIG 1 1.344 2.109 -1.156 0.00 0.00 +0.048 A ENDROOT BRANCH 1 11 ATOM 11 O LIG 1 3.553 1.258 -0.894 0.00 0.00 -0.472 OA BRANCH 11 12 ATOM 12 C LIG 1 3.764 0.628 -2.171 0.00 0.00 +0.311 C BRANCH 12 16 ATOM 13 C LIG 1 6.643 -2.583 -1.660 0.00 0.00 +0.120 A ATOM 14 C LIG 1 5.470 -2.785 -2.388 0.00 0.00 +0.046 A ATOM 15 C LIG 1 4.543 -1.753 -2.550 0.00 0.00 +0.011 A ATOM 16 C LIG 1 4.778 -0.492 -1.986 0.00 0.00 +0.004 A ATOM 17 C LIG 1 5.962 -0.293 -1.261 0.00 0.00 +0.011 A ATOM 18 C LIG 1 6.886 -1.331 -1.096 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 8.664 -3.522 -0.838 0.00 0.00 +0.277 C ATOM 20 O LIG 1 7.458 -3.678 -1.574 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 12 16 BRANCH 12 21 ATOM 21 C LIG 1 4.250 1.658 -3.197 0.00 0.00 +0.351 C ATOM 22 O LIG 1 4.466 2.847 -3.013 0.00 0.00 -0.246 OA BRANCH 21 23 ATOM 23 O LIG 1 4.408 1.141 -4.438 0.00 0.00 -0.478 OA ATOM 24 H LIG 1 4.742 1.895 -4.967 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 12 21 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 7 25 ATOM 25 N LIG 1 -1.865 1.253 0.589 0.00 0.00 -0.192 N BRANCH 25 26 ATOM 26 S LIG 1 -2.990 1.061 -0.703 0.00 0.00 +0.076 S ATOM 27 O LIG 1 -3.216 2.379 -1.260 0.00 0.00 -0.150 OA ATOM 28 O LIG 1 -2.535 -0.003 -1.576 0.00 0.00 -0.150 OA BRANCH 26 29 ATOM 29 C LIG 1 -4.489 0.472 0.117 0.00 0.00 +0.115 A ATOM 30 C LIG 1 -4.529 -0.864 0.593 0.00 0.00 -0.023 A ATOM 31 C LIG 1 -3.413 -1.862 0.412 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -5.691 -1.330 1.235 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -6.805 -0.510 1.411 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -8.018 -1.017 2.133 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -6.756 0.802 0.938 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -5.621 1.311 0.276 0.00 0.00 -0.023 A ATOM 37 C LIG 1 -5.715 2.729 -0.220 0.00 0.00 +0.046 C ENDBRANCH 26 29 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 C LIG 1 -2.164 2.363 1.545 0.00 0.00 +0.251 C BRANCH 38 39 ATOM 39 C LIG 1 -3.241 2.048 2.549 0.00 0.00 +0.324 C ATOM 40 O LIG 1 -4.109 2.819 2.931 0.00 0.00 -0.249 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.159 0.812 3.078 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 -3.947 0.743 3.658 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 25 38 ENDBRANCH 7 25 TORSDOF 12