REMARK Name = BDB053678 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.989 0.145 2.195 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.027 -0.351 3.077 0.00 0.00 +0.017 A ATOM 3 C LIG 1 0.718 -0.577 2.639 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.349 -0.306 1.315 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.312 0.195 0.438 0.00 0.00 +0.024 A ATOM 6 C LIG 1 2.623 0.422 0.875 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.995 -0.550 0.961 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -1.586 -0.899 1.705 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.583 -0.394 -0.290 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.005 -0.059 -1.320 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.096 -0.687 -0.238 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -3.777 -0.398 -1.518 0.00 0.00 -0.288 NA ATOM 13 C LIG 1 -4.202 1.015 -1.718 0.00 0.00 +0.084 C ATOM 14 C LIG 1 -5.512 1.152 -0.928 0.00 0.00 +0.036 C ATOM 15 C LIG 1 -6.078 -0.268 -0.839 0.00 0.00 +0.063 C ATOM 16 C LIG 1 -5.064 -1.124 -1.611 0.00 0.00 +0.099 C BRANCH 13 17 ATOM 17 C LIG 1 -3.219 2.156 -1.411 0.00 0.00 +0.174 C BRANCH 17 18 ATOM 18 O LIG 1 -2.131 2.154 -2.325 0.00 0.00 -0.393 OA ATOM 19 H LIG 1 -1.696 1.277 -2.241 0.00 0.00 +0.209 HD ENDBRANCH 17 18 ENDBRANCH 13 17 BRANCH 15 20 ATOM 20 S LIG 1 -7.755 -0.425 -1.548 0.00 0.00 -0.150 S BRANCH 20 21 ATOM 21 C LIG 1 -8.854 -0.082 -0.099 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -10.277 0.053 -0.665 0.00 0.00 +0.022 C ATOM 23 C LIG 1 -8.814 -1.267 0.875 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -8.479 1.218 0.621 0.00 0.00 +0.022 C ENDBRANCH 20 21 ENDBRANCH 15 20 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 S LIG 1 4.645 0.454 2.770 0.00 0.00 -0.048 S BRANCH 25 32 ATOM 26 C LIG 1 7.206 -1.132 0.312 0.00 0.00 +0.153 A ATOM 27 C LIG 1 6.918 -2.531 0.489 0.00 0.00 +0.105 A ATOM 28 N LIG 1 5.931 -2.880 1.362 0.00 0.00 -0.234 N ATOM 29 C LIG 1 5.807 -4.243 1.387 0.00 0.00 +0.113 A ATOM 30 C LIG 1 6.735 -4.776 0.518 0.00 0.00 +0.022 A ATOM 31 N LIG 1 5.208 -2.018 2.081 0.00 0.00 -0.139 NA ATOM 32 C LIG 1 5.523 -0.780 1.868 0.00 0.00 +0.214 A ATOM 33 C LIG 1 7.445 -3.689 -0.054 0.00 0.00 +0.033 A ATOM 34 N LIG 1 6.490 -0.309 1.017 0.00 0.00 -0.203 NA BRANCH 26 35 ATOM 35 N LIG 1 8.195 -0.742 -0.562 0.00 0.00 -0.281 N ATOM 36 H LIG 1 8.704 -1.468 -1.044 0.00 0.00 +0.155 HD BRANCH 35 42 ATOM 37 C LIG 1 8.780 4.202 -0.861 0.00 0.00 +0.065 C ATOM 38 C LIG 1 8.823 2.728 -0.961 0.00 0.00 +0.035 A ATOM 39 N LIG 1 9.716 2.068 -1.753 0.00 0.00 -0.280 N ATOM 40 H LIG 1 10.434 2.463 -2.352 0.00 0.00 +0.189 HD ATOM 41 N LIG 1 9.594 0.733 -1.706 0.00 0.00 -0.158 NA ATOM 42 C LIG 1 8.590 0.515 -0.849 0.00 0.00 +0.146 A ATOM 43 C LIG 1 8.077 1.739 -0.357 0.00 0.00 +0.068 A ENDBRANCH 35 42 ENDBRANCH 26 35 ENDBRANCH 25 32 ENDBRANCH 1 25 TORSDOF 11