REMARK Name = BDB005089 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.361 -0.682 -1.038 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -2.207 -1.280 -1.528 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -1.071 -0.519 -1.904 0.00 0.00 +0.044 A ATOM 4 C LIG 1 -1.093 0.884 -1.787 0.00 0.00 +0.088 A ATOM 5 N LIG 1 -0.025 1.621 -2.168 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 1.032 0.975 -2.673 0.00 0.00 +0.223 A ATOM 7 N LIG 1 1.138 -0.341 -2.831 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -2.261 1.472 -1.260 0.00 0.00 +0.066 A ATOM 9 C LIG 1 0.113 -1.094 -2.411 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -3.379 0.694 -0.889 0.00 0.00 +0.060 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -2.411 2.947 -1.048 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -3.444 3.428 -0.593 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 -1.368 3.761 -1.369 0.00 0.00 -0.325 N ATOM 14 H LIG 1 -1.468 4.761 -1.258 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -0.520 3.382 -1.782 0.00 0.00 +0.145 HD ENDBRANCH 8 11 BRANCH 9 16 ATOM 16 N LIG 1 0.216 -2.499 -2.516 0.00 0.00 -0.324 N ATOM 17 H LIG 1 -0.033 -2.906 -1.619 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 1.501 -3.029 -2.974 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 2.448 -3.241 -1.812 0.00 0.00 -0.029 A ATOM 20 C LIG 1 3.413 -2.269 -1.498 0.00 0.00 +0.028 A ATOM 21 C LIG 1 4.268 -2.425 -0.406 0.00 0.00 +0.034 A ATOM 22 C LIG 1 4.158 -3.583 0.375 0.00 0.00 +0.023 A ATOM 23 C LIG 1 3.206 -4.559 0.074 0.00 0.00 +0.002 A ATOM 24 C LIG 1 2.349 -4.387 -1.011 0.00 0.00 +0.005 A BRANCH 21 25 ATOM 25 N LIG 1 5.234 -1.473 -0.017 0.00 0.00 -0.281 N ATOM 26 H LIG 1 5.798 -1.725 0.783 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 5.541 -0.280 -0.646 0.00 0.00 +0.248 C ATOM 28 O LIG 1 5.077 0.148 -1.694 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 6.581 0.531 0.044 0.00 0.00 +0.037 A ATOM 30 C LIG 1 7.533 1.201 -0.730 0.00 0.00 +0.016 A ATOM 31 C LIG 1 8.521 1.969 -0.107 0.00 0.00 +0.046 A ATOM 32 C LIG 1 8.558 2.089 1.286 0.00 0.00 +0.120 A ATOM 33 C LIG 1 7.596 1.434 2.057 0.00 0.00 +0.046 A ATOM 34 C LIG 1 6.606 0.658 1.439 0.00 0.00 +0.016 A BRANCH 32 35 ATOM 35 O LIG 1 9.571 2.872 1.763 0.00 0.00 -0.495 OA ATOM 36 C LIG 1 9.630 3.074 3.167 0.00 0.00 +0.277 C ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 21 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 9 16 BRANCH 1 37 ATOM 37 O LIG 1 -4.373 -1.541 -0.719 0.00 0.00 -0.491 OA BRANCH 37 38 ATOM 38 C LIG 1 -5.699 -1.002 -0.631 0.00 0.00 +0.244 C BRANCH 38 39 ATOM 39 C LIG 1 -6.057 -0.686 0.831 0.00 0.00 +0.125 C BRANCH 39 40 ATOM 40 N LIG 1 -7.415 -0.131 0.987 0.00 0.00 -0.300 NA BRANCH 40 42 ATOM 41 C LIG 1 -8.870 1.871 0.572 0.00 0.00 +0.020 C ATOM 42 C LIG 1 -7.459 1.290 0.596 0.00 0.00 +0.081 C ENDBRANCH 40 42 BRANCH 40 43 ATOM 43 C LIG 1 -7.952 -0.394 2.334 0.00 0.00 +0.081 C ATOM 44 C LIG 1 -7.263 0.324 3.492 0.00 0.00 +0.020 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 13