REMARK Name = BDB033637 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.250 0.647 1.247 0.00 0.00 +0.049 A ATOM 2 C LIG 1 0.067 1.397 1.289 0.00 0.00 +0.038 A ATOM 3 C LIG 1 -1.060 0.855 0.699 0.00 0.00 +0.051 A ATOM 4 C LIG 1 -2.417 1.383 0.597 0.00 0.00 +0.255 C ATOM 5 N LIG 1 -3.144 0.469 -0.116 0.00 0.00 -0.222 N ATOM 6 C LIG 1 -2.392 -0.631 -0.431 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.724 -1.655 -0.995 0.00 0.00 -0.270 OA ATOM 8 O LIG 1 -2.771 2.447 1.067 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.043 -0.371 0.067 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.108 -1.125 -0.013 0.00 0.00 +0.015 A ATOM 11 C LIG 1 1.266 -0.596 0.575 0.00 0.00 +0.025 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -4.585 0.575 -0.293 0.00 0.00 +0.171 C ATOM 13 C LIG 1 -5.286 -0.290 0.758 0.00 0.00 +0.240 C ATOM 14 O LIG 1 -4.767 -0.630 1.820 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 -6.592 -0.626 0.480 0.00 0.00 -0.255 N ATOM 16 H LIG 1 -7.062 -1.187 1.178 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 -7.285 -0.417 -0.687 0.00 0.00 +0.219 C ATOM 18 O LIG 1 -8.433 -0.829 -0.824 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -6.585 0.393 -1.754 0.00 0.00 +0.098 C ATOM 20 C LIG 1 -5.077 0.207 -1.690 0.00 0.00 +0.041 C ENDBRANCH 5 12 BRANCH 1 21 ATOM 21 N LIG 1 2.412 1.263 1.798 0.00 0.00 -0.216 N ATOM 22 H LIG 1 2.310 2.129 2.328 0.00 0.00 +0.174 HD BRANCH 21 23 ATOM 23 S LIG 1 3.821 0.445 2.207 0.00 0.00 +0.073 S ATOM 24 O LIG 1 4.612 1.381 2.976 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 3.445 -0.850 2.731 0.00 0.00 -0.150 OA BRANCH 23 28 ATOM 26 C LIG 1 5.932 -1.807 1.581 0.00 0.00 +0.047 C ATOM 27 C LIG 1 5.586 -0.853 0.467 0.00 0.00 -0.006 A ATOM 28 C LIG 1 4.685 0.220 0.656 0.00 0.00 +0.113 A ATOM 29 C LIG 1 4.419 1.131 -0.381 0.00 0.00 +0.029 A ATOM 30 C LIG 1 5.005 0.963 -1.632 0.00 0.00 +0.003 A ATOM 31 C LIG 1 5.851 -0.118 -1.853 0.00 0.00 +0.020 A ATOM 32 C LIG 1 6.136 -1.018 -0.819 0.00 0.00 +0.046 A ATOM 33 CL LIG 1 7.182 -2.340 -1.213 0.00 0.00 -0.083 Cl ENDBRANCH 23 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 4