REMARK Name = BDB051978 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.845 -1.458 -0.269 0.00 0.00 +0.291 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -3.004 -0.936 0.086 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -2.640 -2.156 0.638 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -3.540 -3.154 1.277 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -1.287 -2.453 0.563 0.00 0.00 -0.245 NA ATOM 6 C LIG 1 -0.635 -1.467 -0.018 0.00 0.00 +0.116 A ATOM 7 S LIG 1 -1.611 -0.153 -0.543 0.00 0.00 -0.068 S BRANCH 2 11 ATOM 8 C LIG 1 -6.848 0.933 -0.146 0.00 0.00 +0.120 A ATOM 9 C LIG 1 -6.289 0.605 1.091 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -5.032 -0.001 1.168 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -4.312 -0.289 0.003 0.00 0.00 -0.009 A ATOM 12 C LIG 1 -4.878 0.040 -1.236 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -6.138 0.648 -1.311 0.00 0.00 +0.046 A BRANCH 8 15 ATOM 14 C LIG 1 -8.686 1.891 -1.310 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -8.081 1.520 -0.077 0.00 0.00 -0.495 OA ENDBRANCH 8 15 ENDBRANCH 2 11 ENDBRANCH 1 6 BRANCH 1 16 ATOM 16 O LIG 1 1.413 -0.438 0.553 0.00 0.00 -0.485 OA BRANCH 16 17 ATOM 17 C LIG 1 2.761 -0.238 0.452 0.00 0.00 +0.122 A ATOM 18 C LIG 1 3.254 0.816 1.223 0.00 0.00 +0.052 A ATOM 19 C LIG 1 4.619 1.143 1.221 0.00 0.00 -0.005 A ATOM 20 C LIG 1 5.111 2.288 2.062 0.00 0.00 +0.047 C ATOM 21 C LIG 1 5.508 0.396 0.429 0.00 0.00 +0.124 A ATOM 22 C LIG 1 5.013 -0.663 -0.337 0.00 0.00 +0.049 A ATOM 23 C LIG 1 3.647 -0.978 -0.326 0.00 0.00 +0.049 A BRANCH 21 24 ATOM 24 O LIG 1 6.819 0.785 0.489 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 7.758 0.151 -0.364 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 7.659 0.530 -1.831 0.00 0.00 +0.343 C ATOM 27 O LIG 1 7.639 -0.250 -2.771 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 7.623 1.861 -2.045 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 7.539 1.954 -3.016 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 16 17 ENDBRANCH 1 16 TORSDOF 9