REMARK Name = BDB056631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.144 0.241 -0.894 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.234 0.899 -0.102 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.517 0.021 0.123 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.850 -0.861 -1.083 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.631 -1.645 -1.587 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.077 -2.425 -2.844 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.580 -0.599 -1.950 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.131 -0.511 -3.092 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.811 1.400 1.284 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.147 2.706 1.689 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.810 3.170 2.963 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.142 2.331 3.850 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.273 2.901 5.419 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.184 1.031 3.477 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.159 0.566 2.204 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.742 0.847 0.520 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.299 0.691 1.801 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.405 1.449 2.188 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.070 1.245 3.762 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.973 2.369 1.312 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.429 2.535 0.039 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.321 1.781 -0.354 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.118 0.986 -1.256 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 2.687 3.010 -0.964 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.509 2.215 -0.407 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.304 0.015 -1.487 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 S LIG 1 2.929 -0.783 -0.020 0.00 0.00 -0.026 S ATOM 28 O LIG 1 1.844 -1.492 0.636 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 3.694 0.199 0.727 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 4.051 -2.010 -0.725 0.00 0.00 +0.131 C ATOM 31 C LIG 1 4.840 -2.838 0.312 0.00 0.00 +0.026 C ATOM 32 C LIG 1 6.035 -1.893 0.098 0.00 0.00 +0.004 C ATOM 33 C LIG 1 5.403 -1.472 -1.241 0.00 0.00 +0.026 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -1.083 -2.632 -0.526 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 0.153 -3.412 -0.943 0.00 0.00 +0.306 C ATOM 36 O LIG 1 0.847 -3.194 -1.922 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 0.446 -4.410 -0.076 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -0.113 -4.413 0.724 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 10