REMARK Name = BDB046789 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.425 -0.939 1.774 0.00 0.00 +0.092 A ATOM 2 C LIG 1 -1.181 -1.442 2.247 0.00 0.00 +0.153 A ATOM 3 C LIG 1 -0.702 -2.704 1.879 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -1.476 -3.424 0.998 0.00 0.00 +0.073 A ATOM 5 N LIG 1 -1.265 -4.687 0.433 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -2.355 -5.004 -0.410 0.00 0.00 +0.330 A ATOM 7 N LIG 1 -3.236 -3.904 -0.338 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -4.478 -3.779 -1.044 0.00 0.00 +0.154 C ATOM 9 O LIG 1 -2.499 -6.023 -1.065 0.00 0.00 -0.246 OA ATOM 10 C LIG 1 -0.131 -5.529 0.678 0.00 0.00 +0.154 C ATOM 11 C LIG 1 -2.697 -2.937 0.521 0.00 0.00 +0.072 A ATOM 12 C LIG 1 -3.203 -1.712 0.906 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 13 N LIG 1 -2.908 0.306 2.300 0.00 0.00 -0.211 N ATOM 14 H LIG 1 -2.289 0.736 2.987 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 -3.464 1.499 1.238 0.00 0.00 +0.091 S ATOM 16 O LIG 1 -3.499 2.727 2.010 0.00 0.00 -0.148 OA ATOM 17 O LIG 1 -4.630 1.028 0.521 0.00 0.00 -0.148 OA BRANCH 15 21 ATOM 18 C LIG 1 0.046 3.709 -1.965 0.00 0.00 +0.150 C ATOM 19 N LIG 1 -0.815 2.753 -1.316 0.00 0.00 -0.338 N ATOM 20 C LIG 1 -1.671 3.012 -0.285 0.00 0.00 +0.136 A ATOM 21 C LIG 1 -2.264 1.797 0.003 0.00 0.00 +0.214 A ATOM 22 N LIG 1 -1.766 0.808 -0.835 0.00 0.00 -0.216 NA ATOM 23 C LIG 1 -0.919 1.427 -1.627 0.00 0.00 +0.201 A ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 1 13 BRANCH 2 24 ATOM 24 O LIG 1 -0.433 -0.723 3.160 0.00 0.00 -0.454 OA BRANCH 24 25 ATOM 25 C LIG 1 0.313 0.328 2.668 0.00 0.00 +0.132 A ATOM 26 C LIG 1 0.947 0.326 1.421 0.00 0.00 +0.091 A ATOM 27 C LIG 1 1.685 1.439 1.016 0.00 0.00 +0.124 A ATOM 28 C LIG 1 1.768 2.557 1.849 0.00 0.00 +0.046 A ATOM 29 C LIG 1 1.157 2.550 3.103 0.00 0.00 +0.007 A ATOM 30 C LIG 1 0.441 1.430 3.517 0.00 0.00 +0.046 A BRANCH 27 31 ATOM 31 O LIG 1 2.324 1.564 -0.187 0.00 0.00 -0.491 OA BRANCH 31 32 ATOM 32 C LIG 1 2.783 0.351 -0.784 0.00 0.00 +0.235 C BRANCH 32 33 ATOM 33 C LIG 1 3.726 0.637 -1.964 0.00 0.00 +0.054 C ATOM 34 C LIG 1 3.035 1.364 -3.106 0.00 0.00 +0.166 C ATOM 35 O LIG 1 3.194 2.771 -2.889 0.00 0.00 -0.379 OA ATOM 36 C LIG 1 4.261 2.969 -1.952 0.00 0.00 +0.160 C ATOM 37 C LIG 1 4.843 1.606 -1.627 0.00 0.00 +0.037 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8