REMARK Name = BDB034085 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.048 0.340 -0.683 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.131 2.758 -0.108 0.00 0.00 +0.214 C ATOM 3 N LIG 1 -0.896 1.456 0.254 0.00 0.00 -0.304 N ATOM 4 H LIG 1 -0.580 1.221 1.192 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.482 3.074 -1.240 0.00 0.00 -0.276 OA BRANCH 2 6 ATOM 6 C LIG 1 -0.886 3.742 1.020 0.00 0.00 +0.095 C BRANCH 6 8 ATOM 7 C LIG 1 -2.827 5.341 0.691 0.00 0.00 +0.004 C ATOM 8 C LIG 1 -1.315 5.169 0.687 0.00 0.00 +0.006 C ENDBRANCH 6 8 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 9 ATOM 9 C LIG 1 -1.229 -0.932 0.157 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -1.822 -2.053 -0.336 0.00 0.00 -0.309 N ATOM 11 H LIG 1 -1.771 -2.784 0.365 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -0.797 -0.982 1.316 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.896 -2.263 -1.324 0.00 0.00 +0.089 C BRANCH 13 14 ATOM 14 C LIG 1 -4.306 -1.834 -0.804 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -4.612 -2.503 0.546 0.00 0.00 +0.009 C BRANCH 14 16 ATOM 16 C LIG 1 -4.520 -0.311 -0.734 0.00 0.00 +0.002 C ATOM 17 C LIG 1 -5.964 0.088 -0.450 0.00 0.00 +0.004 C ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 -2.554 -1.810 -2.765 0.00 0.00 +0.100 C BRANCH 18 19 ATOM 19 N LIG 1 -3.508 -2.285 -3.769 0.00 0.00 -0.328 NA ATOM 20 H LIG 1 -3.165 -2.041 -4.699 0.00 0.00 +0.118 HD ATOM 21 H LIG 1 -4.396 -1.794 -3.666 0.00 0.00 +0.118 HD ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 1 22 ATOM 22 C LIG 1 0.120 0.235 -1.671 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 C LIG 1 1.416 -0.166 -1.033 0.00 0.00 +0.082 A ATOM 24 S LIG 1 2.490 1.013 -0.399 0.00 0.00 -0.072 S ATOM 25 C LIG 1 3.581 -0.233 0.072 0.00 0.00 +0.039 A ATOM 26 C LIG 1 3.050 -1.466 -0.305 0.00 0.00 +0.078 A ATOM 27 C LIG 1 3.783 -2.632 -0.018 0.00 0.00 +0.029 A ATOM 28 C LIG 1 5.018 -2.537 0.636 0.00 0.00 +0.006 A ATOM 29 C LIG 1 5.546 -1.296 1.012 0.00 0.00 -0.044 A ATOM 30 C LIG 1 4.820 -0.125 0.728 0.00 0.00 +0.021 A ATOM 31 N LIG 1 1.823 -1.413 -0.946 0.00 0.00 -0.244 NA BRANCH 29 32 ATOM 32 C LIG 1 6.890 -1.238 1.720 0.00 0.00 +0.013 C ATOM 33 C LIG 1 6.759 -0.648 3.127 0.00 0.00 +0.012 C ATOM 34 C LIG 1 7.926 -0.465 0.899 0.00 0.00 +0.012 C ENDBRANCH 29 32 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12