REMARK Name = BDB054279 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.453 -1.953 1.741 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.270 -2.977 1.078 0.00 0.00 -0.027 A ATOM 3 C LIG 1 -0.417 -4.229 1.712 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.112 -4.467 2.979 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.798 -3.459 3.639 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.963 -2.217 3.028 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.690 -0.571 1.160 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 N LIG 1 2.075 -0.233 0.772 0.00 0.00 -0.162 NA BRANCH 8 9 ATOM 9 S LIG 1 3.089 0.430 1.939 0.00 0.00 +0.062 S ATOM 10 O LIG 1 3.938 -0.636 2.426 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 2.302 1.241 2.841 0.00 0.00 -0.153 OA BRANCH 9 15 ATOM 12 C LIG 1 5.663 3.290 -0.525 0.00 0.00 +0.120 A ATOM 13 C LIG 1 4.267 3.387 -0.552 0.00 0.00 +0.047 A ATOM 14 C LIG 1 3.478 2.521 0.206 0.00 0.00 +0.032 A ATOM 15 C LIG 1 4.096 1.547 0.993 0.00 0.00 +0.106 A ATOM 16 C LIG 1 5.488 1.439 1.030 0.00 0.00 +0.032 A ATOM 17 C LIG 1 6.270 2.313 0.269 0.00 0.00 +0.047 A BRANCH 12 19 ATOM 18 C LIG 1 7.732 4.167 -1.304 0.00 0.00 +0.277 C ATOM 19 O LIG 1 6.310 4.200 -1.315 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 9 15 ENDBRANCH 8 9 BRANCH 8 20 ATOM 20 C LIG 1 2.713 -1.096 -0.254 0.00 0.00 +0.230 C BRANCH 20 21 ATOM 21 C LIG 1 2.006 -1.052 -1.589 0.00 0.00 +0.321 C ATOM 22 O LIG 1 1.931 -1.985 -2.374 0.00 0.00 -0.250 OA BRANCH 21 23 ATOM 23 O LIG 1 1.395 0.124 -1.843 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 0.723 -0.074 -2.541 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 8 20 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 25 ATOM 25 C LIG 1 -0.907 -2.810 -0.290 0.00 0.00 +0.145 C BRANCH 25 26 ATOM 26 N LIG 1 -2.067 -1.858 -0.282 0.00 0.00 -0.162 NA BRANCH 26 27 ATOM 27 S LIG 1 -2.348 -1.238 -1.879 0.00 0.00 +0.062 S ATOM 28 O LIG 1 -1.126 -0.595 -2.323 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 -2.950 -2.304 -2.648 0.00 0.00 -0.153 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.550 0.034 -1.608 0.00 0.00 +0.106 A ATOM 31 C LIG 1 -3.133 1.268 -1.104 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -4.077 2.273 -0.896 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -5.428 2.059 -1.192 0.00 0.00 +0.120 A ATOM 34 C LIG 1 -5.830 0.828 -1.716 0.00 0.00 +0.047 A ATOM 35 C LIG 1 -4.891 -0.186 -1.933 0.00 0.00 +0.032 A BRANCH 33 36 ATOM 36 O LIG 1 -6.242 3.127 -0.937 0.00 0.00 -0.495 OA ATOM 37 C LIG 1 -7.640 2.924 -1.098 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 38 ATOM 38 C LIG 1 -3.304 -2.510 0.319 0.00 0.00 +0.230 C BRANCH 38 39 ATOM 39 C LIG 1 -3.922 -1.586 1.351 0.00 0.00 +0.321 C ATOM 40 O LIG 1 -5.054 -1.707 1.791 0.00 0.00 -0.250 OA BRANCH 39 41 ATOM 41 O LIG 1 -3.065 -0.620 1.762 0.00 0.00 -0.480 OA ATOM 42 H LIG 1 -2.224 -0.736 1.270 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 26 38 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 16