REMARK Name = BDB053511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.902 -1.339 -3.657 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -0.127 -2.468 -3.670 0.00 0.00 -0.263 N ATOM 3 H LIG 1 -0.190 -3.256 -4.304 0.00 0.00 +0.190 HD ATOM 4 N LIG 1 0.792 -2.519 -2.696 0.00 0.00 -0.172 NA ATOM 5 C LIG 1 0.643 -1.361 -2.035 0.00 0.00 +0.094 A ATOM 6 C LIG 1 -0.389 -0.582 -2.631 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 1.467 -1.023 -0.873 0.00 0.00 +0.004 A ATOM 8 C LIG 1 2.717 -1.635 -0.691 0.00 0.00 +0.034 A ATOM 9 C LIG 1 3.500 -1.323 0.420 0.00 0.00 +0.049 A ATOM 10 C LIG 1 3.058 -0.388 1.354 0.00 0.00 +0.024 A ATOM 11 C LIG 1 1.816 0.224 1.187 0.00 0.00 +0.002 A ATOM 12 C LIG 1 1.024 -0.093 0.080 0.00 0.00 +0.010 A BRANCH 9 13 ATOM 13 N LIG 1 4.783 -1.921 0.566 0.00 0.00 -0.216 N ATOM 14 H LIG 1 4.861 -2.909 0.325 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 6.123 -1.072 -0.024 0.00 0.00 +0.072 S ATOM 16 O LIG 1 5.738 -0.302 -1.186 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 7.206 -2.032 -0.090 0.00 0.00 -0.150 OA BRANCH 15 18 ATOM 18 C LIG 1 6.495 0.042 1.307 0.00 0.00 +0.108 A ATOM 19 C LIG 1 7.083 -0.458 2.473 0.00 0.00 +0.029 A ATOM 20 C LIG 1 7.385 0.416 3.517 0.00 0.00 +0.002 A ATOM 21 C LIG 1 7.109 1.779 3.389 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.533 2.274 2.218 0.00 0.00 +0.002 A ATOM 23 C LIG 1 6.228 1.407 1.169 0.00 0.00 +0.029 A ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 25 ATOM 24 C LIG 1 -2.819 -0.133 -4.682 0.00 0.00 +0.249 C ATOM 25 N LIG 1 -1.914 -1.168 -4.580 0.00 0.00 -0.267 N ATOM 26 H LIG 1 -1.963 -1.798 -5.373 0.00 0.00 +0.157 HD ATOM 27 O LIG 1 -3.465 0.006 -5.721 0.00 0.00 -0.270 OA BRANCH 24 30 ATOM 28 C LIG 1 -3.680 1.167 -1.216 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -3.441 0.304 -2.297 0.00 0.00 +0.036 A ATOM 30 C LIG 1 -3.082 0.793 -3.564 0.00 0.00 +0.039 A ATOM 31 C LIG 1 -3.028 2.164 -3.805 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -3.284 3.042 -2.760 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -3.597 2.545 -1.488 0.00 0.00 +0.023 A BRANCH 28 38 ATOM 34 C LIG 1 -5.396 -0.007 3.861 0.00 0.00 +0.105 C ATOM 35 N LIG 1 -4.480 -0.409 2.797 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 -3.490 0.644 2.494 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -3.792 1.518 1.253 0.00 0.00 +0.120 C ATOM 38 N LIG 1 -3.981 0.691 0.048 0.00 0.00 -0.327 N ATOM 39 C LIG 1 -4.420 -0.698 0.276 0.00 0.00 +0.120 C ATOM 40 C LIG 1 -5.231 -0.807 1.587 0.00 0.00 +0.103 C ENDBRANCH 28 38 ENDBRANCH 24 30 ENDBRANCH 1 25 TORSDOF 7