REMARK Name = BDB009669 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.018 0.085 0.405 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -1.050 -0.845 -0.028 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.483 -0.238 0.001 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.484 1.157 -0.636 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.402 2.113 -0.108 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.766 2.682 1.278 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.031 1.435 0.051 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.992 2.124 -0.008 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.786 -1.482 -1.401 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.083 -2.846 -1.586 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.880 -3.467 -2.821 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.388 -2.731 -3.893 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.137 -3.493 -5.414 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.105 -1.377 -3.741 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.309 -0.755 -2.505 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.243 -0.280 1.327 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.647 -0.165 1.298 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.397 -0.210 2.475 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.110 -0.068 2.403 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.769 -0.370 3.704 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.382 -0.485 3.753 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.628 -0.441 2.575 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.364 -0.446 0.828 0.00 0.00 +0.079 C BRANCH 23 25 ATOM 24 C LIG 1 1.268 -2.997 1.475 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.303 -1.541 1.923 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.286 -0.747 -0.379 0.00 0.00 +0.066 C BRANCH 26 27 ATOM 27 C LIG 1 3.820 -0.735 -0.128 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 C LIG 1 4.515 -1.251 -1.426 0.00 0.00 +0.418 C ATOM 29 F LIG 1 4.325 -0.437 -2.486 0.00 0.00 -0.168 F ATOM 30 F LIG 1 4.055 -2.478 -1.776 0.00 0.00 -0.168 F ATOM 31 F LIG 1 5.852 -1.385 -1.236 0.00 0.00 -0.168 F ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 C LIG 1 4.279 0.643 0.339 0.00 0.00 +0.030 C ATOM 33 C LIG 1 4.217 1.863 -0.548 0.00 0.00 +0.007 C ATOM 34 C LIG 1 5.551 1.325 -0.113 0.00 0.00 +0.007 C ENDBRANCH 27 32 BRANCH 27 35 ATOM 35 O LIG 1 4.126 -1.628 0.963 0.00 0.00 -0.379 OA ATOM 36 H LIG 1 5.098 -1.716 0.991 0.00 0.00 +0.211 HD ENDBRANCH 27 35 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -1.216 3.291 -1.104 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -2.463 4.110 -1.324 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -3.371 3.775 -2.070 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.505 5.248 -0.599 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -1.715 5.409 -0.048 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 12