REMARK Name = BDB009711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.279 0.971 0.263 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.541 -0.264 0.377 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.084 -0.065 0.320 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.477 1.388 0.597 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.731 2.371 -0.323 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.121 3.797 0.139 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.220 2.211 -0.128 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.530 3.168 -0.336 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.126 -1.352 -0.613 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.096 -2.662 -0.152 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.461 -3.679 -1.037 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.602 -3.400 -2.393 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.054 -4.652 -3.482 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.376 -2.113 -2.871 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.007 -1.096 -1.986 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.821 -1.032 1.248 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.747 -0.920 2.646 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.417 -1.832 3.465 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.308 -1.678 5.175 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.164 -2.866 2.909 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.241 -2.992 1.524 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.574 -2.083 0.699 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.749 0.923 0.540 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 1.626 0.576 3.068 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.166 0.047 1.744 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.567 0.567 -0.728 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 3.965 1.036 -0.590 0.00 0.00 -0.185 NA ATOM 28 H LIG 1 4.084 2.052 -0.630 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 5.133 0.262 -1.555 0.00 0.00 +0.127 S ATOM 30 O LIG 1 6.277 1.156 -1.501 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 4.492 -0.005 -2.829 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 5.516 -1.330 -0.647 0.00 0.00 +0.536 C ATOM 33 F LIG 1 4.406 -2.114 -0.510 0.00 0.00 -0.149 F ATOM 34 F LIG 1 5.981 -1.098 0.614 0.00 0.00 -0.149 F ATOM 35 F LIG 1 6.455 -2.079 -1.289 0.00 0.00 -0.149 F ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.127 2.208 -1.806 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -1.174 2.857 -2.774 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -0.234 2.301 -3.317 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.455 4.148 -3.008 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -0.726 4.453 -3.590 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11