REMARK Name = BDB017900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.633 0.563 0.973 0.00 0.00 -0.257 N ATOM 2 C LIG 1 -0.537 -0.164 0.448 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.446 0.988 0.081 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -0.895 2.198 0.469 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -1.522 3.417 0.268 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -2.781 3.437 -0.366 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.333 2.203 -0.782 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.667 0.993 -0.557 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -3.230 -0.148 -0.974 0.00 0.00 -0.205 F ATOM 10 C LIG 1 0.400 1.925 1.083 0.00 0.00 +0.250 C ATOM 11 O LIG 1 1.107 2.768 1.599 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -1.249 -1.058 1.483 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.050 -2.141 1.072 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.725 -2.941 1.999 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.631 -2.657 3.357 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.461 -3.638 4.499 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.878 -1.572 3.792 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.202 -0.773 2.864 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -3.477 4.774 -0.615 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -2.818 5.500 -1.792 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -4.990 4.677 -0.853 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -3.311 5.598 0.545 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -3.567 5.066 1.319 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 24 ATOM 24 C LIG 1 1.768 -0.063 1.630 0.00 0.00 +0.147 C BRANCH 24 26 ATOM 25 C LIG 1 4.217 -0.725 1.361 0.00 0.00 +0.032 A ATOM 26 C LIG 1 3.092 -0.012 0.882 0.00 0.00 -0.015 A ATOM 27 C LIG 1 3.247 0.760 -0.286 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.469 0.818 -0.960 0.00 0.00 +0.020 A ATOM 29 C LIG 1 5.562 0.113 -0.473 0.00 0.00 +0.042 A ATOM 30 CL LIG 1 7.064 0.183 -1.307 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 5.444 -0.651 0.682 0.00 0.00 +0.036 A BRANCH 25 33 ATOM 32 C LIG 1 3.709 -3.310 2.034 0.00 0.00 +0.112 C ATOM 33 S LIG 1 4.123 -1.751 2.862 0.00 0.00 -0.015 S ATOM 34 O LIG 1 5.673 -1.907 3.432 0.00 0.00 -0.157 OA ENDBRANCH 25 33 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 2 35 ATOM 35 O LIG 1 -0.212 -0.760 -0.807 0.00 0.00 -0.347 OA BRANCH 35 36 ATOM 36 C LIG 1 0.608 -1.917 -0.810 0.00 0.00 +0.172 C BRANCH 36 37 ATOM 37 C LIG 1 0.568 -2.522 -2.199 0.00 0.00 +0.017 C ATOM 38 C LIG 1 1.834 -3.156 -2.746 0.00 0.00 +0.012 C ATOM 39 C LIG 1 1.371 -1.834 -3.287 0.00 0.00 +0.012 C BRANCH 37 40 ATOM 40 C LIG 1 -0.755 -3.135 -2.576 0.00 0.00 +0.165 C BRANCH 40 41 ATOM 41 O LIG 1 -0.974 -4.292 -1.779 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -0.325 -4.955 -2.070 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 11