REMARK Name = BDB060052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.444 -1.190 -1.969 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.662 -2.007 -1.632 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -0.711 -3.317 -2.149 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.260 -3.786 -3.034 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.312 -2.962 -3.408 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.407 -1.678 -2.876 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.672 0.197 -1.388 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 N LIG 1 1.998 0.338 -0.704 0.00 0.00 -0.159 NA BRANCH 8 9 ATOM 9 S LIG 1 2.432 1.990 -0.552 0.00 0.00 +0.062 S ATOM 10 O LIG 1 2.333 2.588 -1.867 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 1.687 2.548 0.556 0.00 0.00 -0.153 OA BRANCH 9 15 ATOM 12 C LIG 1 6.884 1.965 0.455 0.00 0.00 +0.120 A ATOM 13 C LIG 1 6.436 1.565 -0.808 0.00 0.00 +0.047 A ATOM 14 C LIG 1 5.074 1.568 -1.116 0.00 0.00 +0.032 A ATOM 15 C LIG 1 4.154 1.966 -0.143 0.00 0.00 +0.106 A ATOM 16 C LIG 1 4.589 2.386 1.115 0.00 0.00 +0.032 A ATOM 17 C LIG 1 5.955 2.378 1.414 0.00 0.00 +0.047 A BRANCH 12 19 ATOM 18 C LIG 1 8.750 2.307 1.888 0.00 0.00 +0.277 C ATOM 19 O LIG 1 8.240 1.909 0.621 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 9 15 ENDBRANCH 8 9 BRANCH 8 20 ATOM 20 C LIG 1 2.099 -0.549 0.514 0.00 0.00 +0.185 C ATOM 21 C LIG 1 3.466 -1.226 0.566 0.00 0.00 +0.038 C BRANCH 20 22 ATOM 22 C LIG 1 1.737 0.088 1.843 0.00 0.00 +0.324 C ATOM 23 O LIG 1 2.499 0.416 2.737 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 0.406 0.300 1.969 0.00 0.00 -0.479 OA ATOM 25 H LIG 1 0.348 0.827 2.796 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 8 20 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 26 ATOM 26 C LIG 1 -1.746 -1.550 -0.667 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -3.079 -2.168 -0.889 0.00 0.00 -0.159 NA BRANCH 27 28 ATOM 28 S LIG 1 -3.983 -2.510 0.508 0.00 0.00 +0.062 S ATOM 29 O LIG 1 -3.092 -3.127 1.468 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -5.202 -3.179 0.109 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 C LIG 1 -4.440 -0.930 1.191 0.00 0.00 +0.106 A ATOM 32 C LIG 1 -5.755 -0.474 1.072 0.00 0.00 +0.032 A ATOM 33 C LIG 1 -6.106 0.762 1.619 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -5.164 1.534 2.305 0.00 0.00 +0.120 A ATOM 35 C LIG 1 -3.862 1.051 2.458 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -3.501 -0.186 1.912 0.00 0.00 +0.032 A BRANCH 34 37 ATOM 37 O LIG 1 -5.641 2.724 2.778 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -4.737 3.535 3.519 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 -3.767 -1.700 -2.138 0.00 0.00 +0.185 C ATOM 40 C LIG 1 -4.476 -2.862 -2.832 0.00 0.00 +0.038 C BRANCH 39 41 ATOM 41 C LIG 1 -4.685 -0.503 -1.983 0.00 0.00 +0.324 C ATOM 42 O LIG 1 -5.877 -0.439 -2.232 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 O LIG 1 -4.033 0.591 -1.525 0.00 0.00 -0.479 OA ATOM 44 H LIG 1 -4.736 1.270 -1.434 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 27 39 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 16