REMARK Name = BDB060056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.705 -2.029 -4.345 0.00 0.00 -0.027 A ATOM 2 C LIG 1 0.644 -1.889 -4.753 0.00 0.00 -0.027 A ATOM 3 C LIG 1 1.020 -2.297 -6.049 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.093 -2.847 -6.929 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -1.229 -2.991 -6.532 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -1.624 -2.584 -5.256 0.00 0.00 +0.005 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 1.724 -1.284 -3.874 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 N LIG 1 2.889 -2.180 -3.693 0.00 0.00 -0.162 NA BRANCH 8 9 ATOM 9 S LIG 1 4.410 -1.461 -3.525 0.00 0.00 +0.062 S ATOM 10 O LIG 1 4.528 -0.402 -4.502 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 5.387 -2.528 -3.468 0.00 0.00 -0.153 OA BRANCH 9 12 ATOM 12 C LIG 1 4.384 -0.693 -1.919 0.00 0.00 +0.106 A ATOM 13 C LIG 1 5.063 -1.295 -0.856 0.00 0.00 +0.032 A ATOM 14 C LIG 1 5.090 -0.674 0.398 0.00 0.00 +0.047 A ATOM 15 C LIG 1 4.444 0.549 0.587 0.00 0.00 +0.121 A ATOM 16 C LIG 1 3.785 1.153 -0.491 0.00 0.00 +0.047 A ATOM 17 C LIG 1 3.762 0.544 -1.747 0.00 0.00 +0.032 A BRANCH 15 18 ATOM 18 O LIG 1 4.390 1.258 1.758 0.00 0.00 -0.487 OA BRANCH 18 19 ATOM 19 C LIG 1 5.081 0.711 2.881 0.00 0.00 +0.264 C BRANCH 19 20 ATOM 20 C LIG 1 4.897 1.613 4.077 0.00 0.00 -0.010 A ATOM 21 C LIG 1 4.495 1.084 5.309 0.00 0.00 +0.007 A ATOM 22 C LIG 1 4.358 1.911 6.425 0.00 0.00 +0.000 A ATOM 23 C LIG 1 4.631 3.274 6.323 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.037 3.811 5.106 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.173 2.986 3.988 0.00 0.00 +0.007 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 8 9 BRANCH 8 26 ATOM 26 C LIG 1 2.639 -3.431 -2.939 0.00 0.00 +0.230 C BRANCH 26 27 ATOM 27 C LIG 1 2.385 -3.269 -1.460 0.00 0.00 +0.321 C ATOM 28 O LIG 1 1.728 -2.387 -0.925 0.00 0.00 -0.250 OA BRANCH 27 29 ATOM 29 O LIG 1 2.935 -4.247 -0.714 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 2.697 -4.024 0.213 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 8 26 ENDBRANCH 7 8 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 C LIG 1 -1.157 -1.593 -2.959 0.00 0.00 +0.145 C BRANCH 31 32 ATOM 32 N LIG 1 -2.594 -1.793 -2.686 0.00 0.00 -0.162 NA BRANCH 32 33 ATOM 33 S LIG 1 -3.626 -0.458 -2.773 0.00 0.00 +0.062 S ATOM 34 O LIG 1 -4.978 -0.970 -2.843 0.00 0.00 -0.153 OA ATOM 35 O LIG 1 -3.127 0.442 -3.786 0.00 0.00 -0.153 OA BRANCH 33 36 ATOM 36 C LIG 1 -3.454 0.362 -1.206 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -4.402 0.140 -0.202 0.00 0.00 +0.032 A ATOM 38 C LIG 1 -4.260 0.760 1.042 0.00 0.00 +0.047 A ATOM 39 C LIG 1 -3.184 1.614 1.281 0.00 0.00 +0.121 A ATOM 40 C LIG 1 -2.271 1.869 0.251 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -2.406 1.256 -0.995 0.00 0.00 +0.032 A BRANCH 39 42 ATOM 42 O LIG 1 -2.914 2.275 2.450 0.00 0.00 -0.487 OA BRANCH 42 43 ATOM 43 C LIG 1 -3.712 1.978 3.601 0.00 0.00 +0.264 C BRANCH 43 44 ATOM 44 C LIG 1 -5.013 2.744 3.640 0.00 0.00 -0.010 A ATOM 45 C LIG 1 -5.097 4.058 3.153 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -6.302 4.765 3.221 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -7.430 4.171 3.783 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -7.355 2.873 4.287 0.00 0.00 +0.000 A ATOM 49 C LIG 1 -6.153 2.164 4.222 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 50 ATOM 50 C LIG 1 -2.923 -2.883 -1.741 0.00 0.00 +0.230 C BRANCH 50 52 ATOM 51 O LIG 1 -3.178 -3.180 0.664 0.00 0.00 -0.250 OA ATOM 52 C LIG 1 -2.616 -2.649 -0.279 0.00 0.00 +0.321 C BRANCH 52 53 ATOM 53 O LIG 1 -1.585 -1.815 -0.059 0.00 0.00 -0.480 OA ATOM 54 H LIG 1 -1.508 -1.743 0.916 0.00 0.00 +0.295 HD ENDBRANCH 52 53 ENDBRANCH 50 52 ENDBRANCH 32 50 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 20