REMARK Name = BDB009712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.038 0.944 0.933 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.029 -0.034 0.611 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.400 0.606 0.236 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.432 2.091 0.606 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.266 2.854 -0.047 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.303 4.307 0.479 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.061 2.237 0.413 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.112 2.876 0.337 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.617 -1.038 -0.467 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.023 -2.380 -0.346 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.685 -3.322 -1.322 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.051 -2.931 -2.436 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.473 -4.087 -3.638 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.457 -1.607 -2.580 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.127 -0.667 -1.600 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.582 -0.137 0.851 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.770 -0.210 2.241 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.857 -0.908 2.771 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.065 -0.990 4.478 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.770 -1.540 1.932 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.597 -1.473 0.551 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.512 -0.775 0.014 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.217 0.548 1.769 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 1.965 -0.412 4.023 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.843 -0.311 2.997 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.426 0.022 0.951 0.00 0.00 +0.128 C BRANCH 26 27 ATOM 27 N LIG 1 2.393 -1.439 0.790 0.00 0.00 -0.188 NA ATOM 28 H LIG 1 1.601 -1.861 0.309 0.00 0.00 +0.148 HD BRANCH 27 29 ATOM 29 S LIG 1 3.821 -2.286 0.561 0.00 0.00 +0.058 S ATOM 30 O LIG 1 3.446 -3.672 0.388 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 4.767 -1.870 1.571 0.00 0.00 -0.153 OA BRANCH 29 32 ATOM 32 C LIG 1 4.384 -1.673 -1.010 0.00 0.00 +0.105 A ATOM 33 C LIG 1 5.232 -0.562 -1.061 0.00 0.00 +0.030 A ATOM 34 C LIG 1 5.677 -0.094 -2.299 0.00 0.00 +0.022 A ATOM 35 C LIG 1 5.287 -0.746 -3.470 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 5.834 -0.163 -4.993 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 4.461 -1.869 -3.416 0.00 0.00 +0.022 A ATOM 38 C LIG 1 4.012 -2.341 -2.181 0.00 0.00 +0.030 A ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 39 ATOM 39 C LIG 1 -1.279 2.868 -1.587 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -2.567 3.364 -2.179 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -3.572 2.696 -2.355 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -2.536 4.669 -2.493 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -3.429 4.859 -2.853 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11