REMARK Name = BDB061027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.687 -2.617 0.804 0.00 0.00 -0.021 A ATOM 2 C LIG 1 -0.286 -1.408 1.414 0.00 0.00 +0.110 A ATOM 3 C LIG 1 1.056 -0.985 1.371 0.00 0.00 +0.052 A ATOM 4 C LIG 1 2.029 -1.747 0.722 0.00 0.00 +0.035 A ATOM 5 C LIG 1 1.648 -2.944 0.126 0.00 0.00 +0.024 A ATOM 6 C LIG 1 0.314 -3.373 0.171 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.346 -1.247 0.724 0.00 0.00 -0.284 N ATOM 8 H LIG 1 3.481 -0.348 1.191 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 4.468 -1.796 0.122 0.00 0.00 +0.239 C ATOM 10 O LIG 1 4.502 -2.832 -0.538 0.00 0.00 -0.273 OA BRANCH 9 11 ATOM 11 C LIG 1 5.736 -0.971 0.360 0.00 0.00 +0.243 C BRANCH 11 12 ATOM 12 N LIG 1 5.729 0.253 -0.442 0.00 0.00 -0.219 N ATOM 13 C LIG 1 5.000 1.354 -0.005 0.00 0.00 +0.288 A ATOM 14 O LIG 1 4.319 1.321 1.021 0.00 0.00 -0.265 OA ATOM 15 C LIG 1 5.061 2.570 -0.864 0.00 0.00 +0.126 A ATOM 16 CL LIG 1 4.149 3.943 -0.344 0.00 0.00 -0.076 Cl ATOM 17 C LIG 1 5.789 2.559 -1.980 0.00 0.00 +0.084 A ATOM 18 CL LIG 1 5.963 3.865 -3.079 0.00 0.00 -0.080 Cl ATOM 19 C LIG 1 6.506 1.318 -2.296 0.00 0.00 +0.154 A ATOM 20 N LIG 1 6.491 0.238 -1.586 0.00 0.00 -0.175 NA ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 2 21 ATOM 21 S LIG 1 -1.431 -0.352 2.296 0.00 0.00 +0.059 S ATOM 22 O LIG 1 -2.294 -1.191 3.096 0.00 0.00 -0.153 OA ATOM 23 O LIG 1 -0.690 0.741 2.891 0.00 0.00 -0.153 OA BRANCH 21 24 ATOM 24 N LIG 1 -2.351 0.276 1.047 0.00 0.00 -0.190 NA ATOM 25 H LIG 1 -3.363 0.261 1.236 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 -1.882 1.482 0.352 0.00 0.00 +0.112 C BRANCH 26 27 ATOM 27 C LIG 1 -2.775 1.772 -0.859 0.00 0.00 +0.072 C BRANCH 27 28 ATOM 28 C LIG 1 -4.169 2.217 -0.474 0.00 0.00 +0.043 A ATOM 29 N LIG 1 -4.833 1.467 0.444 0.00 0.00 -0.260 NA ATOM 30 C LIG 1 -6.089 1.847 0.769 0.00 0.00 +0.111 A ATOM 31 C LIG 1 -6.730 2.940 0.213 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -6.045 3.688 -0.735 0.00 0.00 +0.003 A ATOM 33 C LIG 1 -4.749 3.323 -1.090 0.00 0.00 +0.023 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 21 24 ENDBRANCH 2 21 BRANCH 1 35 ATOM 34 C LIG 1 -2.503 -4.239 -0.099 0.00 0.00 +0.009 C ATOM 35 C LIG 1 -2.119 -3.114 0.859 0.00 0.00 +0.034 C ENDBRANCH 1 35 TORSDOF 9