REMARK Name = BDB055020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.452 -0.078 -2.046 0.00 0.00 +0.016 A ATOM 2 C LIG 1 -3.453 -0.758 -2.744 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.157 -0.834 -2.223 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.841 -0.229 -1.002 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.839 0.460 -0.311 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -4.137 0.537 -0.832 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.523 -0.365 -0.541 0.00 0.00 -0.284 N ATOM 8 H LIG 1 0.136 -0.878 -1.123 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 0.054 0.155 0.603 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -0.493 0.856 1.449 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 1.508 -0.309 0.780 0.00 0.00 +0.180 C BRANCH 11 12 ATOM 12 N LIG 1 2.148 -0.600 -0.525 0.00 0.00 -0.291 NA ATOM 13 C LIG 1 3.412 -1.330 -0.346 0.00 0.00 +0.116 C ATOM 14 C LIG 1 4.219 -1.056 -1.627 0.00 0.00 +0.133 C ATOM 15 C LIG 1 3.475 0.093 -2.306 0.00 0.00 +0.048 C ATOM 16 C LIG 1 2.548 0.630 -1.227 0.00 0.00 +0.087 C BRANCH 14 17 ATOM 17 O LIG 1 5.549 -0.623 -1.330 0.00 0.00 -0.375 OA BRANCH 17 18 ATOM 18 C LIG 1 6.411 -1.703 -0.975 0.00 0.00 +0.161 C BRANCH 18 19 ATOM 19 C LIG 1 7.788 -1.153 -0.617 0.00 0.00 +0.043 C BRANCH 19 20 ATOM 20 C LIG 1 7.725 -0.219 0.599 0.00 0.00 +0.087 C BRANCH 20 21 ATOM 21 N LIG 1 9.060 0.174 1.083 0.00 0.00 -0.298 NA ATOM 22 C LIG 1 9.807 0.958 0.071 0.00 0.00 +0.112 C ATOM 23 C LIG 1 10.880 1.852 0.712 0.00 0.00 +0.175 C ATOM 24 O LIG 1 10.323 2.853 1.575 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 9.089 2.446 2.183 0.00 0.00 +0.175 C ATOM 26 C LIG 1 8.978 0.924 2.358 0.00 0.00 +0.112 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 S LIG 1 -6.099 0.008 -2.716 0.00 0.00 -0.048 S BRANCH 27 34 ATOM 28 C LIG 1 -8.246 -1.005 0.364 0.00 0.00 +0.153 A ATOM 29 C LIG 1 -8.201 -2.439 0.261 0.00 0.00 +0.105 A ATOM 30 N LIG 1 -7.507 -2.987 -0.776 0.00 0.00 -0.234 N ATOM 31 C LIG 1 -7.582 -4.351 -0.698 0.00 0.00 +0.113 A ATOM 32 C LIG 1 -8.336 -4.681 0.406 0.00 0.00 +0.022 A ATOM 33 N LIG 1 -6.856 -2.292 -1.711 0.00 0.00 -0.139 NA ATOM 34 C LIG 1 -6.936 -1.011 -1.547 0.00 0.00 +0.214 A ATOM 35 C LIG 1 -8.733 -3.466 1.017 0.00 0.00 +0.033 A ATOM 36 N LIG 1 -7.608 -0.346 -0.555 0.00 0.00 -0.203 NA BRANCH 28 37 ATOM 37 N LIG 1 -8.939 -0.413 1.396 0.00 0.00 -0.281 N ATOM 38 H LIG 1 -9.396 -1.022 2.059 0.00 0.00 +0.155 HD BRANCH 37 44 ATOM 39 C LIG 1 -8.756 4.570 1.337 0.00 0.00 +0.065 C ATOM 40 C LIG 1 -8.967 3.130 1.592 0.00 0.00 +0.035 A ATOM 41 N LIG 1 -9.690 2.667 2.651 0.00 0.00 -0.280 N ATOM 42 H LIG 1 -10.157 3.204 3.374 0.00 0.00 +0.189 HD ATOM 43 N LIG 1 -9.767 1.329 2.707 0.00 0.00 -0.158 NA ATOM 44 C LIG 1 -9.070 0.904 1.647 0.00 0.00 +0.146 A ATOM 45 C LIG 1 -8.553 2.001 0.918 0.00 0.00 +0.068 A ENDBRANCH 37 44 ENDBRANCH 28 37 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 12