REMARK Name = BDB059614 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.022 2.218 0.896 0.00 0.00 -0.213 N ATOM 2 H LIG 1 1.147 3.181 1.221 0.00 0.00 +0.174 HD ENDROOT BRANCH 1 5 ATOM 3 C LIG 1 -1.510 0.859 -1.487 0.00 0.00 +0.081 A ATOM 4 C LIG 1 -0.787 1.109 -0.313 0.00 0.00 +0.151 A ATOM 5 C LIG 1 0.252 2.054 -0.303 0.00 0.00 +0.091 A ATOM 6 C LIG 1 0.561 2.777 -1.451 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -0.163 2.540 -2.616 0.00 0.00 +0.044 A ATOM 8 CL LIG 1 0.215 3.425 -4.043 0.00 0.00 -0.083 Cl ATOM 9 C LIG 1 -1.184 1.590 -2.642 0.00 0.00 +0.036 A BRANCH 3 13 ATOM 10 C LIG 1 -3.875 -1.957 -0.525 0.00 0.00 +0.128 C ATOM 11 N LIG 1 -2.914 -0.886 -0.490 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -2.313 -0.786 0.323 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -2.621 -0.136 -1.604 0.00 0.00 +0.247 C ATOM 14 O LIG 1 -3.222 -0.259 -2.666 0.00 0.00 -0.270 OA ENDBRANCH 3 13 BRANCH 4 15 ATOM 15 O LIG 1 -1.080 0.464 0.865 0.00 0.00 -0.504 OA ATOM 16 H LIG 1 -0.604 0.953 1.565 0.00 0.00 +0.292 HD ENDBRANCH 4 15 ENDBRANCH 1 5 BRANCH 1 17 ATOM 17 S LIG 1 2.534 1.429 0.941 0.00 0.00 +0.076 S ATOM 18 O LIG 1 3.147 1.489 -0.369 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 3.212 1.936 2.112 0.00 0.00 -0.150 OA BRANCH 17 20 ATOM 20 C LIG 1 2.094 -0.252 1.255 0.00 0.00 +0.152 A ATOM 21 C LIG 1 2.023 -1.189 0.218 0.00 0.00 +0.162 A ATOM 22 C LIG 1 1.625 -2.499 0.519 0.00 0.00 +0.085 A ATOM 23 CL LIG 1 1.484 -3.700 -0.715 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 1.329 -2.872 1.832 0.00 0.00 +0.039 A ATOM 25 C LIG 1 1.433 -1.933 2.855 0.00 0.00 +0.021 A ATOM 26 BR LIG 1 1.038 -2.435 4.633 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 1.818 -0.624 2.579 0.00 0.00 +0.048 A BRANCH 21 28 ATOM 28 O LIG 1 2.304 -0.889 -1.088 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 2.799 -0.047 -1.172 0.00 0.00 +0.292 HD ENDBRANCH 21 28 ENDBRANCH 17 20 ENDBRANCH 1 17 TORSDOF 6