REMARK Name = BDB001231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.084 -1.077 1.139 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.533 -1.008 1.481 0.00 0.00 +0.109 A ATOM 3 S LIG 1 -2.159 -1.715 2.913 0.00 0.00 +0.030 S ATOM 4 N LIG 1 -3.726 -1.275 2.567 0.00 0.00 -0.189 NA ATOM 5 C LIG 1 -3.711 -0.612 1.403 0.00 0.00 +0.169 A ATOM 6 N LIG 1 -2.481 -0.457 0.750 0.00 0.00 -0.222 NA BRANCH 5 7 ATOM 7 C LIG 1 -4.933 -0.067 0.800 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -6.182 -0.231 1.416 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -7.343 0.292 0.834 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -7.280 0.986 -0.382 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -6.031 1.160 -0.996 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -4.873 0.636 -0.412 0.00 0.00 +0.012 A BRANCH 10 13 ATOM 13 C LIG 1 -8.527 1.570 -1.000 0.00 0.00 +0.417 C ATOM 14 F LIG 1 -8.767 2.842 -0.578 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -9.653 0.860 -0.706 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -8.472 1.631 -2.360 0.00 0.00 -0.166 F ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 S LIG 1 0.858 0.240 1.983 0.00 0.00 -0.118 S BRANCH 17 23 ATOM 18 C LIG 1 5.178 -2.607 0.874 0.00 0.00 +0.047 C ATOM 19 C LIG 1 4.415 -1.321 0.706 0.00 0.00 -0.008 A ATOM 20 C LIG 1 4.945 -0.266 -0.057 0.00 0.00 +0.124 A ATOM 21 C LIG 1 4.236 0.934 -0.156 0.00 0.00 +0.047 A ATOM 22 C LIG 1 2.992 1.074 0.468 0.00 0.00 +0.018 A ATOM 23 C LIG 1 2.442 0.021 1.198 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.164 -1.168 1.329 0.00 0.00 +0.021 A BRANCH 20 25 ATOM 25 O LIG 1 6.170 -0.496 -0.623 0.00 0.00 -0.481 OA BRANCH 25 26 ATOM 26 C LIG 1 6.548 0.294 -1.738 0.00 0.00 +0.349 C BRANCH 26 27 ATOM 27 C LIG 1 7.285 1.594 -1.417 0.00 0.00 +0.343 C ATOM 28 O LIG 1 7.493 2.038 -0.299 0.00 0.00 -0.247 OA BRANCH 27 29 ATOM 29 O LIG 1 7.695 2.251 -2.533 0.00 0.00 -0.478 OA ATOM 30 H LIG 1 7.489 1.800 -3.373 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 17 23 ENDBRANCH 1 17 TORSDOF 9