REMARK Name = BDB051997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.653 0.616 -0.811 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.988 -0.613 -0.256 0.00 0.00 +0.047 A ATOM 3 S LIG 1 -0.563 -1.573 -0.115 0.00 0.00 -0.068 S ATOM 4 C LIG 1 0.366 -0.307 -0.809 0.00 0.00 +0.117 A ATOM 5 N LIG 1 -0.315 0.764 -1.155 0.00 0.00 -0.240 NA ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -3.274 -1.188 0.146 0.00 0.00 -0.009 A ATOM 7 C LIG 1 -3.484 -1.643 1.457 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -4.718 -2.188 1.849 0.00 0.00 -0.017 A ATOM 9 C LIG 1 -5.767 -2.278 0.907 0.00 0.00 -0.018 A ATOM 10 C LIG 1 -7.000 -2.823 1.299 0.00 0.00 +0.008 A ATOM 11 C LIG 1 -7.197 -3.275 2.605 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -6.165 -3.187 3.534 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -5.555 -1.820 -0.402 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -4.933 -2.647 3.159 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -4.321 -1.282 -0.778 0.00 0.00 +0.010 A ENDBRANCH 2 6 BRANCH 1 19 ATOM 16 C LIG 1 -4.343 3.834 -1.663 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -3.360 3.465 -2.580 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -2.486 2.411 -2.287 0.00 0.00 +0.013 A ATOM 19 C LIG 1 -2.586 1.707 -1.080 0.00 0.00 +0.002 A ATOM 20 C LIG 1 -3.562 2.094 -0.156 0.00 0.00 +0.013 A ATOM 21 C LIG 1 -4.437 3.145 -0.452 0.00 0.00 +0.046 A BRANCH 16 23 ATOM 22 C LIG 1 -5.175 5.598 -3.022 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -5.260 4.836 -1.824 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 1 19 BRANCH 4 24 ATOM 24 C LIG 1 1.842 -0.479 -1.016 0.00 0.00 +0.291 C BRANCH 24 25 ATOM 25 O LIG 1 2.462 -0.401 0.269 0.00 0.00 -0.485 OA BRANCH 25 26 ATOM 26 C LIG 1 3.824 -0.497 0.311 0.00 0.00 +0.122 A ATOM 27 C LIG 1 4.672 -0.708 -0.776 0.00 0.00 +0.052 A ATOM 28 C LIG 1 6.066 -0.787 -0.594 0.00 0.00 -0.005 A ATOM 29 C LIG 1 6.957 -1.012 -1.786 0.00 0.00 +0.047 C ATOM 30 C LIG 1 6.610 -0.645 0.695 0.00 0.00 +0.124 A ATOM 31 C LIG 1 5.757 -0.443 1.782 0.00 0.00 +0.049 A ATOM 32 C LIG 1 4.375 -0.369 1.585 0.00 0.00 +0.049 A BRANCH 30 33 ATOM 33 O LIG 1 7.976 -0.730 0.778 0.00 0.00 -0.481 OA BRANCH 33 34 ATOM 34 C LIG 1 8.571 -0.416 2.041 0.00 0.00 +0.349 C BRANCH 34 35 ATOM 35 C LIG 1 10.082 -0.459 1.885 0.00 0.00 +0.343 C ATOM 36 O LIG 1 10.870 -0.239 2.794 0.00 0.00 -0.247 OA BRANCH 35 37 ATOM 37 O LIG 1 10.484 -0.766 0.627 0.00 0.00 -0.478 OA ATOM 38 H LIG 1 9.693 -0.907 0.060 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10