REMARK Name = BDB052107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.252 2.300 -0.583 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.365 3.109 0.089 0.00 0.00 -0.291 N ATOM 3 C LIG 1 -0.122 2.978 1.466 0.00 0.00 +0.132 C ATOM 4 C LIG 1 -0.858 4.301 1.703 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -1.432 4.634 0.330 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.344 4.161 -0.622 0.00 0.00 +0.108 C ATOM 7 O LIG 1 1.464 2.457 -1.793 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.049 1.790 1.609 0.00 0.00 +0.099 A ATOM 9 S LIG 1 -1.337 1.127 3.174 0.00 0.00 -0.078 S ATOM 10 C LIG 1 -2.362 -0.051 2.475 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -2.386 0.099 1.102 0.00 0.00 +0.079 A ATOM 12 N LIG 1 -1.678 1.187 0.619 0.00 0.00 -0.242 NA BRANCH 11 13 ATOM 13 C LIG 1 -3.169 -0.749 0.211 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -3.055 -2.171 0.187 0.00 0.00 -0.009 A ATOM 15 C LIG 1 -3.910 -2.897 -0.683 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -3.842 -4.299 -0.732 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -2.933 -5.005 0.054 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -2.071 -4.315 0.894 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -4.818 -2.215 -1.508 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -4.893 -0.826 -1.499 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -2.127 -2.921 0.954 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -4.072 -0.098 -0.646 0.00 0.00 +0.010 A ENDBRANCH 11 13 ENDBRANCH 3 8 BRANCH 1 23 ATOM 23 C LIG 1 2.016 1.192 0.188 0.00 0.00 +0.164 C BRANCH 23 25 ATOM 24 C LIG 1 1.399 -1.153 -0.397 0.00 0.00 +0.230 C ATOM 25 N LIG 1 1.998 0.044 -0.725 0.00 0.00 -0.302 N ATOM 26 H LIG 1 2.083 0.282 -1.709 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 1.017 -1.422 0.740 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 28 C LIG 1 1.279 -2.128 -1.593 0.00 0.00 +0.137 C ATOM 29 C LIG 1 0.102 -1.707 -2.469 0.00 0.00 +0.034 C BRANCH 28 31 ATOM 30 C LIG 1 2.269 -4.090 -0.549 0.00 0.00 +0.101 C ATOM 31 N LIG 1 1.066 -3.519 -1.141 0.00 0.00 -0.309 NA ATOM 32 H LIG 1 0.328 -3.496 -0.431 0.00 0.00 +0.122 HD ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 33 ATOM 33 C LIG 1 3.478 1.590 0.574 0.00 0.00 -0.011 C ATOM 34 C LIG 1 4.341 1.942 -0.655 0.00 0.00 +0.013 C ATOM 35 C LIG 1 4.149 0.409 1.310 0.00 0.00 +0.013 C ATOM 36 C LIG 1 3.487 2.797 1.530 0.00 0.00 +0.013 C ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 7