REMARK Name = BDB043461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.063 -0.571 0.854 0.00 0.00 -0.285 N ATOM 2 C LIG 1 1.819 0.015 -0.276 0.00 0.00 +0.140 C ATOM 3 C LIG 1 3.376 0.030 -0.082 0.00 0.00 +0.174 C ATOM 4 O LIG 1 3.856 -1.231 0.420 0.00 0.00 -0.357 OA ATOM 5 C LIG 1 3.221 -1.587 1.645 0.00 0.00 +0.215 C ATOM 6 C LIG 1 1.686 -1.430 1.765 0.00 0.00 +0.246 C ATOM 7 O LIG 1 1.079 -1.961 2.694 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.506 -0.673 -1.608 0.00 0.00 -0.024 A ATOM 9 C LIG 1 1.433 0.103 -2.780 0.00 0.00 +0.007 A ATOM 10 C LIG 1 1.164 -0.491 -4.015 0.00 0.00 +0.020 A ATOM 11 C LIG 1 0.972 -1.867 -4.096 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 0.647 -2.597 -5.619 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 1.044 -2.653 -2.950 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.311 -2.060 -1.713 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 3.992 1.179 0.707 0.00 0.00 -0.015 A ATOM 16 C LIG 1 5.279 1.627 0.350 0.00 0.00 +0.026 A ATOM 17 C LIG 1 5.894 2.667 1.048 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 7.462 3.198 0.582 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 5.248 3.275 2.119 0.00 0.00 +0.020 A ATOM 20 C LIG 1 3.982 2.833 2.498 0.00 0.00 +0.002 A ATOM 21 C LIG 1 3.363 1.790 1.801 0.00 0.00 +0.006 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 -0.401 -0.298 1.045 0.00 0.00 +0.096 C BRANCH 22 24 ATOM 23 C LIG 1 -0.436 2.233 1.671 0.00 0.00 +0.006 C ATOM 24 C LIG 1 -0.614 0.791 2.130 0.00 0.00 +0.021 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 -1.230 -0.035 -0.242 0.00 0.00 +0.153 C BRANCH 25 26 ATOM 26 N LIG 1 -2.698 0.083 0.065 0.00 0.00 -0.203 N BRANCH 26 27 ATOM 27 C LIG 1 -3.372 1.208 -0.550 0.00 0.00 +0.086 A ATOM 28 C LIG 1 -3.278 1.502 -1.917 0.00 0.00 +0.146 A ATOM 29 F LIG 1 -2.462 0.795 -2.712 0.00 0.00 -0.203 F ATOM 30 C LIG 1 -4.004 2.551 -2.473 0.00 0.00 +0.040 A ATOM 31 C LIG 1 -4.842 3.317 -1.664 0.00 0.00 +0.003 A ATOM 32 C LIG 1 -4.948 3.032 -0.301 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.219 1.977 0.254 0.00 0.00 +0.027 A ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 S LIG 1 -3.546 -1.409 -0.160 0.00 0.00 +0.048 S ATOM 35 O LIG 1 -2.854 -2.414 0.619 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 -3.774 -1.603 -1.576 0.00 0.00 -0.155 OA BRANCH 34 37 ATOM 37 C LIG 1 -5.164 -1.221 0.657 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -6.309 -0.824 -0.235 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -6.179 -2.249 0.229 0.00 0.00 +0.030 C ENDBRANCH 34 37 ENDBRANCH 26 34 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 40 ATOM 40 C LIG 1 3.675 -2.990 2.038 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 C LIG 1 3.290 -4.027 1.017 0.00 0.00 +0.308 C ATOM 42 O LIG 1 2.672 -5.047 1.277 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 3.751 -3.763 -0.227 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 4.190 -2.885 -0.285 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12