REMARK Name = BDB017529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.268 1.467 -1.280 0.00 0.00 +0.060 A ATOM 2 C LIG 1 1.042 1.272 -1.790 0.00 0.00 +0.008 A ATOM 3 C LIG 1 2.109 1.067 -0.877 0.00 0.00 +0.026 A ATOM 4 C LIG 1 3.420 0.911 -1.381 0.00 0.00 +0.012 A ATOM 5 C LIG 1 3.682 0.935 -2.750 0.00 0.00 +0.001 A ATOM 6 C LIG 1 2.641 1.125 -3.647 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.822 1.034 0.506 0.00 0.00 +0.130 A ATOM 8 C LIG 1 0.538 1.275 0.993 0.00 0.00 +0.048 A ATOM 9 C LIG 1 1.340 1.297 -3.172 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.506 1.488 0.101 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -1.381 1.635 -2.175 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 -2.204 0.255 -2.715 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -1.258 -0.742 -3.168 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -3.299 0.692 -3.559 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 -4.103 -1.388 1.124 0.00 0.00 +0.162 A ATOM 16 C LIG 1 -4.781 -0.447 0.330 0.00 0.00 +0.163 A ATOM 17 C LIG 1 -4.208 0.065 -0.835 0.00 0.00 +0.078 A ATOM 18 C LIG 1 -2.948 -0.386 -1.226 0.00 0.00 +0.112 A ATOM 19 C LIG 1 -2.284 -1.369 -0.485 0.00 0.00 +0.032 A ATOM 20 C LIG 1 -2.857 -1.858 0.694 0.00 0.00 +0.051 A BRANCH 15 22 ATOM 21 C LIG 1 -4.017 -2.642 3.151 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -4.729 -1.776 2.278 0.00 0.00 -0.491 OA ENDBRANCH 15 22 BRANCH 16 23 ATOM 23 O LIG 1 -5.998 0.076 0.692 0.00 0.00 -0.491 OA ATOM 24 C LIG 1 -7.042 -0.866 0.435 0.00 0.00 +0.277 C ENDBRANCH 16 23 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 25 ATOM 25 C LIG 1 -2.135 2.902 -2.130 0.00 0.00 +0.251 C BRANCH 25 26 ATOM 26 C LIG 1 -2.243 3.505 -3.525 0.00 0.00 +0.324 C ATOM 27 O LIG 1 -1.336 3.515 -4.347 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 -3.430 4.107 -3.777 0.00 0.00 -0.479 OA ATOM 29 H LIG 1 -4.126 3.964 -3.110 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 11 25 ENDBRANCH 1 11 BRANCH 7 30 ATOM 30 O LIG 1 2.814 0.822 1.433 0.00 0.00 -0.472 OA BRANCH 30 31 ATOM 31 C LIG 1 3.026 -0.583 1.666 0.00 0.00 +0.311 C BRANCH 31 32 ATOM 32 C LIG 1 4.524 -0.808 1.818 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.294 0.001 2.670 0.00 0.00 +0.008 A ATOM 34 C LIG 1 6.664 -0.225 2.815 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.277 -1.263 2.116 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.525 -2.073 1.267 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.157 -1.849 1.118 0.00 0.00 +0.008 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 2.268 -1.077 2.908 0.00 0.00 +0.351 C ATOM 39 O LIG 1 1.582 -0.417 3.677 0.00 0.00 -0.246 OA BRANCH 38 40 ATOM 40 O LIG 1 2.378 -2.412 3.107 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 1.890 -2.566 3.942 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 31 38 ENDBRANCH 30 31 ENDBRANCH 7 30 TORSDOF 13