REMARK Name = BDB028672 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.898 -0.399 -0.864 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.480 -0.680 -0.677 0.00 0.00 +0.106 A ATOM 3 C LIG 1 0.532 -1.238 0.585 0.00 0.00 +0.173 A ATOM 4 C LIG 1 1.696 -1.681 1.202 0.00 0.00 +0.055 A ATOM 5 C LIG 1 2.889 -1.538 0.470 0.00 0.00 -0.019 A ATOM 6 C LIG 1 2.865 -0.966 -0.820 0.00 0.00 +0.052 A ATOM 7 O LIG 1 -0.719 -1.274 1.114 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 1.668 -0.531 -1.419 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -1.619 -0.739 0.207 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -1.415 0.196 -2.005 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -0.783 0.458 -2.759 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -3.040 0.325 -2.355 0.00 0.00 +0.077 S ATOM 13 O LIG 1 -3.618 -0.996 -2.231 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -3.104 1.052 -3.608 0.00 0.00 -0.150 OA BRANCH 12 16 ATOM 15 C LIG 1 -4.841 1.171 -0.414 0.00 0.00 +0.148 A ATOM 16 C LIG 1 -3.656 1.426 -1.107 0.00 0.00 +0.150 A ATOM 17 C LIG 1 -2.909 2.580 -0.815 0.00 0.00 +0.034 A ATOM 18 C LIG 1 -3.346 3.465 0.172 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -4.532 3.207 0.855 0.00 0.00 +0.045 A ATOM 20 CL LIG 1 -5.079 4.306 2.060 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -5.286 2.073 0.559 0.00 0.00 +0.067 A BRANCH 15 23 ATOM 22 C LIG 1 -5.582 -0.905 0.261 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -5.649 0.117 -0.736 0.00 0.00 -0.493 OA ENDBRANCH 15 23 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 8 24 ATOM 24 O LIG 1 1.562 0.038 -2.660 0.00 0.00 -0.494 OA ATOM 25 C LIG 1 2.725 0.033 -3.479 0.00 0.00 +0.277 C ENDBRANCH 8 24 BRANCH 5 26 ATOM 26 C LIG 1 4.197 -1.986 1.084 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 N LIG 1 4.648 -1.059 2.112 0.00 0.00 -0.267 N ATOM 28 N LIG 1 4.391 -1.314 3.412 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 4.949 -0.285 4.053 0.00 0.00 +0.134 A ATOM 30 C LIG 1 5.573 0.620 3.174 0.00 0.00 +0.041 A ATOM 31 C LIG 1 5.368 0.088 1.922 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 7