REMARK Name = BDB033621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.433 1.434 0.581 0.00 0.00 +0.192 A ATOM 2 C LIG 1 -0.677 0.600 0.302 0.00 0.00 +0.106 A ATOM 3 C LIG 1 -0.856 -0.118 1.465 0.00 0.00 +0.173 A ATOM 4 C LIG 1 -1.851 -1.071 1.655 0.00 0.00 +0.055 A ATOM 5 C LIG 1 -2.736 -1.298 0.577 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -2.592 -0.588 -0.642 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -3.532 -0.764 -1.810 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.979 -0.309 -3.139 0.00 0.00 +0.035 C ATOM 9 C LIG 1 -1.585 0.233 -3.128 0.00 0.00 +0.233 C ATOM 10 O LIG 1 -1.336 1.038 -1.960 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -3.243 -1.773 -2.889 0.00 0.00 +0.016 C ATOM 12 O LIG 1 0.089 0.250 2.370 0.00 0.00 -0.353 OA ATOM 13 C LIG 1 -1.531 0.346 -0.780 0.00 0.00 +0.138 A ATOM 14 N LIG 1 0.907 1.220 1.812 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 15 ATOM 15 N LIG 1 0.967 2.335 -0.328 0.00 0.00 -0.196 N ATOM 16 H LIG 1 0.602 2.333 -1.280 0.00 0.00 +0.175 HD BRANCH 15 17 ATOM 17 S LIG 1 2.465 3.058 -0.173 0.00 0.00 +0.082 S ATOM 18 O LIG 1 2.400 3.901 1.003 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 2.765 3.642 -1.466 0.00 0.00 -0.150 OA BRANCH 17 21 ATOM 20 C LIG 1 4.558 1.753 1.077 0.00 0.00 +0.154 A ATOM 21 C LIG 1 3.597 1.739 0.071 0.00 0.00 +0.211 A ATOM 22 C LIG 1 3.551 0.632 -0.762 0.00 0.00 +0.246 A ATOM 23 N LIG 1 4.374 -0.439 -0.622 0.00 0.00 -0.216 NA ATOM 24 C LIG 1 5.303 -0.405 0.358 0.00 0.00 +0.046 A ATOM 25 C LIG 1 6.222 -1.582 0.481 0.00 0.00 +0.066 C ATOM 26 C LIG 1 5.434 0.676 1.217 0.00 0.00 +0.071 A BRANCH 20 28 ATOM 27 C LIG 1 4.267 2.623 3.196 0.00 0.00 +0.277 C ATOM 28 O LIG 1 4.762 2.846 1.873 0.00 0.00 -0.493 OA ENDBRANCH 20 28 BRANCH 22 29 ATOM 29 O LIG 1 2.624 0.595 -1.785 0.00 0.00 -0.478 OA ATOM 30 C LIG 1 2.736 -0.550 -2.624 0.00 0.00 +0.279 C ENDBRANCH 22 29 ENDBRANCH 17 21 ENDBRANCH 15 17 ENDBRANCH 1 15 BRANCH 5 31 ATOM 31 C LIG 1 -3.849 -2.312 0.763 0.00 0.00 +0.179 C BRANCH 31 32 ATOM 32 N LIG 1 -5.133 -1.681 1.044 0.00 0.00 -0.267 N ATOM 33 N LIG 1 -6.174 -1.870 0.205 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 -7.173 -1.196 0.780 0.00 0.00 +0.134 A ATOM 35 C LIG 1 -6.787 -0.596 1.992 0.00 0.00 +0.041 A ATOM 36 C LIG 1 -5.465 -0.940 2.145 0.00 0.00 +0.108 A ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 7