REMARK Name = BDB002630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.530 0.090 1.432 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.843 0.624 2.687 0.00 0.00 +0.055 A ATOM 3 CL LIG 1 0.324 1.386 3.706 0.00 0.00 -0.083 Cl ATOM 4 C LIG 1 -2.164 0.586 3.152 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -3.186 0.028 2.374 0.00 0.00 +0.069 A ATOM 6 CL LIG 1 -4.773 0.063 3.049 0.00 0.00 -0.081 Cl ATOM 7 C LIG 1 -2.879 -0.494 1.117 0.00 0.00 +0.124 A ATOM 8 C LIG 1 -1.557 -0.463 0.647 0.00 0.00 +0.044 A ENDROOT BRANCH 1 10 ATOM 9 O LIG 1 0.909 0.389 -0.356 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.831 0.099 0.831 0.00 0.00 +0.251 C ATOM 11 N LIG 1 1.852 -0.273 1.670 0.00 0.00 -0.259 N ATOM 12 H LIG 1 1.665 -0.480 2.643 0.00 0.00 +0.157 HD BRANCH 11 13 ATOM 13 C LIG 1 3.185 -0.367 1.353 0.00 0.00 +0.188 A ATOM 14 S LIG 1 3.811 -0.056 -0.195 0.00 0.00 -0.030 S ATOM 15 C LIG 1 5.378 -0.423 0.423 0.00 0.00 +0.134 A ATOM 16 N LIG 1 5.355 -0.749 1.704 0.00 0.00 -0.140 NA ATOM 17 N LIG 1 4.085 -0.717 2.242 0.00 0.00 -0.125 NA BRANCH 15 18 ATOM 18 C LIG 1 6.598 -0.374 -0.404 0.00 0.00 +0.009 A ATOM 19 C LIG 1 7.835 -0.677 0.194 0.00 0.00 +0.010 A ATOM 20 C LIG 1 9.024 -0.647 -0.541 0.00 0.00 +0.001 A ATOM 21 C LIG 1 8.999 -0.312 -1.891 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.787 -0.009 -2.505 0.00 0.00 +0.001 A ATOM 23 C LIG 1 6.597 -0.039 -1.769 0.00 0.00 +0.010 A ENDBRANCH 15 18 ENDBRANCH 11 13 ENDBRANCH 1 10 BRANCH 7 24 ATOM 24 S LIG 1 -4.121 -1.233 0.089 0.00 0.00 +0.062 S ATOM 25 O LIG 1 -3.508 -1.577 -1.178 0.00 0.00 -0.153 OA ATOM 26 O LIG 1 -4.795 -2.239 0.877 0.00 0.00 -0.153 OA BRANCH 24 27 ATOM 27 N LIG 1 -5.189 0.052 -0.222 0.00 0.00 -0.172 NA ATOM 28 C LIG 1 -4.658 1.167 -1.073 0.00 0.00 +0.137 C ATOM 29 C LIG 1 -5.274 1.130 -2.474 0.00 0.00 +0.177 C ATOM 30 O LIG 1 -6.699 1.294 -2.462 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -7.323 0.762 -1.284 0.00 0.00 +0.177 C ATOM 32 C LIG 1 -6.547 -0.404 -0.666 0.00 0.00 +0.137 C ENDBRANCH 24 27 ENDBRANCH 7 24 TORSDOF 5