REMARK Name = BDB039836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.639 1.412 -0.148 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -2.304 2.124 0.158 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.333 1.926 -0.006 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.222 3.052 0.463 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.768 1.135 -0.512 0.00 0.00 +0.192 A ATOM 6 O LIG 1 2.037 1.531 -0.162 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.915 0.671 -0.743 0.00 0.00 +0.138 A ATOM 8 C LIG 1 2.236 -0.279 -1.484 0.00 0.00 +0.021 A ATOM 9 C LIG 1 2.987 -1.251 -2.154 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.391 -1.209 -2.043 0.00 0.00 +0.024 A ATOM 11 C LIG 1 5.086 -0.229 -1.301 0.00 0.00 +0.033 A ATOM 12 C LIG 1 4.305 0.729 -0.622 0.00 0.00 +0.070 A ATOM 13 C LIG 1 0.858 0.030 -1.342 0.00 0.00 +0.063 A BRANCH 11 14 ATOM 14 N LIG 1 6.487 -0.236 -1.209 0.00 0.00 -0.336 N ATOM 15 C LIG 1 7.167 0.899 -0.587 0.00 0.00 +0.129 C ATOM 16 C LIG 1 7.257 -0.959 -2.220 0.00 0.00 +0.129 C ENDBRANCH 11 14 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 S LIG 1 -2.039 -0.104 0.453 0.00 0.00 +0.080 S ATOM 18 O LIG 1 -1.121 -0.409 1.524 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -2.198 -0.920 -0.731 0.00 0.00 -0.150 OA BRANCH 17 21 ATOM 20 C LIG 1 -4.074 1.302 1.679 0.00 0.00 +0.148 A ATOM 21 C LIG 1 -3.655 0.057 1.181 0.00 0.00 +0.175 A ATOM 22 C LIG 1 -4.557 -1.021 1.231 0.00 0.00 +0.118 A ATOM 23 C LIG 1 -5.864 -0.819 1.719 0.00 0.00 +0.029 A ATOM 24 C LIG 1 -6.279 0.437 2.151 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -5.382 1.497 2.134 0.00 0.00 +0.048 A BRANCH 22 26 ATOM 26 S LIG 1 -4.117 -2.721 0.890 0.00 0.00 -0.004 S ATOM 27 O LIG 1 -2.698 -2.885 1.111 0.00 0.00 -0.170 OA ATOM 28 O LIG 1 -5.043 -3.541 1.653 0.00 0.00 -0.170 OA ATOM 29 C LIG 1 -4.513 -2.973 -0.822 0.00 0.00 +0.200 C ENDBRANCH 22 26 BRANCH 20 31 ATOM 30 C LIG 1 -2.750 2.671 2.986 0.00 0.00 +0.277 C ATOM 31 O LIG 1 -3.244 2.392 1.667 0.00 0.00 -0.493 OA ENDBRANCH 20 31 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 6