REMARK Name = BDB000094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.558 0.364 -0.589 0.00 0.00 +0.213 C ATOM 2 O LIG 1 2.470 -1.057 -0.412 0.00 0.00 -0.444 OA ATOM 3 C LIG 1 1.188 -1.371 -0.035 0.00 0.00 +0.408 C ATOM 4 O LIG 1 0.894 -2.502 0.317 0.00 0.00 -0.226 OA ATOM 5 N LIG 1 0.375 -0.255 -0.163 0.00 0.00 -0.234 N ATOM 6 C LIG 1 1.124 0.815 -0.751 0.00 0.00 +0.163 C ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -1.018 -0.175 0.095 0.00 0.00 +0.040 A ATOM 8 C LIG 1 -1.720 -1.213 0.710 0.00 0.00 +0.025 A ATOM 9 C LIG 1 -3.099 -1.115 0.964 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -3.833 0.028 0.620 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -3.126 1.063 0.001 0.00 0.00 +0.025 A ATOM 12 C LIG 1 -1.747 0.968 -0.252 0.00 0.00 +0.025 A BRANCH 10 13 ATOM 13 N LIG 1 -5.248 0.114 0.868 0.00 0.00 -0.267 N ATOM 14 C LIG 1 -5.906 1.347 1.038 0.00 0.00 +0.246 C ATOM 15 O LIG 1 -5.372 2.457 1.001 0.00 0.00 -0.273 OA ATOM 16 C LIG 1 -7.435 1.269 1.245 0.00 0.00 +0.256 C ATOM 17 O LIG 1 -8.027 0.040 1.625 0.00 0.00 -0.369 OA ATOM 18 C LIG 1 -7.465 -1.022 0.865 0.00 0.00 +0.180 C ATOM 19 C LIG 1 -5.979 -1.119 1.185 0.00 0.00 +0.142 C ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 1 20 ATOM 20 C LIG 1 3.413 0.670 -1.818 0.00 0.00 +0.150 C BRANCH 20 23 ATOM 21 O LIG 1 5.202 2.278 -0.478 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 5.630 1.193 -0.869 0.00 0.00 +0.251 C ATOM 23 N LIG 1 4.814 0.345 -1.600 0.00 0.00 -0.307 N ATOM 24 H LIG 1 5.082 -0.625 -1.693 0.00 0.00 +0.149 HD BRANCH 22 25 ATOM 25 C LIG 1 6.969 0.687 -0.600 0.00 0.00 +0.075 A ATOM 26 S LIG 1 7.961 1.529 0.530 0.00 0.00 -0.072 S ATOM 27 C LIG 1 9.231 0.436 0.321 0.00 0.00 +0.079 A ATOM 28 CL LIG 1 10.690 0.642 1.201 0.00 0.00 -0.076 Cl ATOM 29 C LIG 1 8.956 -0.555 -0.583 0.00 0.00 +0.028 A ATOM 30 C LIG 1 7.641 -0.408 -1.122 0.00 0.00 +0.022 A ENDBRANCH 22 25 ENDBRANCH 20 23 ENDBRANCH 1 20 TORSDOF 5