REMARK Name = BDB059839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.592 -1.159 0.899 0.00 0.00 +0.199 A ATOM 2 N LIG 1 -1.398 -2.207 0.490 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -2.691 -1.755 0.491 0.00 0.00 +0.133 A ATOM 4 C LIG 1 -2.627 -0.439 0.868 0.00 0.00 +0.157 A ATOM 5 N LIG 1 -1.337 -0.084 1.131 0.00 0.00 -0.207 NA ENDROOT BRANCH 1 10 ATOM 6 N LIG 1 3.491 2.173 0.293 0.00 0.00 -0.297 NA ATOM 7 C LIG 1 2.192 1.976 -0.386 0.00 0.00 +0.103 C ATOM 8 C LIG 1 1.106 1.220 0.410 0.00 0.00 +0.123 C ATOM 9 N LIG 1 1.602 -0.042 0.968 0.00 0.00 -0.293 N ATOM 10 C LIG 1 0.856 -1.216 1.101 0.00 0.00 +0.282 C ATOM 11 O LIG 1 1.427 -2.276 1.367 0.00 0.00 -0.267 OA ATOM 12 C LIG 1 3.022 -0.085 1.303 0.00 0.00 +0.123 C ATOM 13 C LIG 1 3.629 1.316 1.488 0.00 0.00 +0.103 C BRANCH 6 14 ATOM 14 C LIG 1 3.748 3.589 0.599 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 C LIG 1 5.215 3.882 0.956 0.00 0.00 +0.174 C BRANCH 15 17 ATOM 16 C LIG 1 6.753 5.617 1.368 0.00 0.00 +0.194 C ATOM 17 O LIG 1 5.385 5.291 1.153 0.00 0.00 -0.382 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 10 BRANCH 2 18 ATOM 18 C LIG 1 -0.966 -3.547 0.129 0.00 0.00 +0.089 C ATOM 19 C LIG 1 -1.741 -4.183 -1.044 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -2.539 -5.323 -0.426 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -1.632 -5.814 0.689 0.00 0.00 +0.002 C ATOM 22 C LIG 1 -1.104 -4.528 1.305 0.00 0.00 +0.025 C ENDBRANCH 2 18 BRANCH 4 23 ATOM 23 N LIG 1 -3.638 0.499 0.979 0.00 0.00 -0.198 N ATOM 24 H LIG 1 -3.329 1.438 1.224 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -4.940 0.529 -0.083 0.00 0.00 +0.077 S ATOM 26 O LIG 1 -5.643 -0.736 0.011 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -5.647 1.778 0.100 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.154 0.584 -1.672 0.00 0.00 +0.152 A ATOM 29 C LIG 1 -3.249 1.602 -1.982 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -2.612 1.594 -3.228 0.00 0.00 +0.085 A ATOM 31 CL LIG 1 -1.466 2.821 -3.625 0.00 0.00 -0.080 Cl ATOM 32 C LIG 1 -2.881 0.589 -4.160 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -3.785 -0.422 -3.836 0.00 0.00 +0.021 A ATOM 34 BR LIG 1 -4.133 -1.802 -5.081 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 -4.425 -0.434 -2.598 0.00 0.00 +0.048 A BRANCH 29 36 ATOM 36 O LIG 1 -2.968 2.584 -1.071 0.00 0.00 -0.503 OA ATOM 37 H LIG 1 -2.376 3.233 -1.501 0.00 0.00 +0.292 HD ENDBRANCH 29 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 4 23 TORSDOF 9