REMARK Name = BDB005094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.578 2.961 1.136 0.00 0.00 -0.324 N ATOM 2 H LIG 1 -1.168 2.890 0.310 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 11 ATOM 3 C LIG 1 -4.053 0.620 1.972 0.00 0.00 +0.122 A ATOM 4 C LIG 1 -2.927 1.392 1.709 0.00 0.00 +0.059 A ATOM 5 C LIG 1 -1.616 0.938 2.004 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -1.429 -0.319 2.607 0.00 0.00 +0.088 A ATOM 7 N LIG 1 -0.188 -0.748 2.923 0.00 0.00 -0.235 NA ATOM 8 C LIG 1 0.841 0.062 2.655 0.00 0.00 +0.223 A ATOM 9 N LIG 1 0.769 1.256 2.073 0.00 0.00 -0.220 NA ATOM 10 C LIG 1 -2.580 -1.091 2.868 0.00 0.00 +0.066 A ATOM 11 C LIG 1 -0.454 1.691 1.731 0.00 0.00 +0.130 A ATOM 12 C LIG 1 -3.873 -0.625 2.548 0.00 0.00 +0.060 A BRANCH 10 13 ATOM 13 C LIG 1 -2.533 -2.445 3.505 0.00 0.00 +0.244 C ATOM 14 O LIG 1 -3.557 -3.087 3.719 0.00 0.00 -0.270 OA ATOM 15 N LIG 1 -1.321 -2.962 3.853 0.00 0.00 -0.325 N ATOM 16 H LIG 1 -1.283 -3.865 4.303 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 -0.467 -2.433 3.705 0.00 0.00 +0.145 HD ENDBRANCH 10 13 BRANCH 3 18 ATOM 18 O LIG 1 -5.240 1.198 1.632 0.00 0.00 -0.490 OA BRANCH 18 19 ATOM 19 C LIG 1 -6.445 0.454 1.823 0.00 0.00 +0.257 C BRANCH 19 20 ATOM 20 C LIG 1 -6.981 0.611 3.247 0.00 0.00 +0.200 C BRANCH 20 22 ATOM 21 C LIG 1 -7.928 -1.499 3.780 0.00 0.00 +0.194 C ATOM 22 O LIG 1 -8.179 -0.138 3.449 0.00 0.00 -0.380 OA ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 ENDBRANCH 1 11 BRANCH 1 23 ATOM 23 C LIG 1 0.645 3.695 0.829 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 C LIG 1 1.059 3.459 -0.605 0.00 0.00 -0.029 A ATOM 25 C LIG 1 1.931 2.409 -0.934 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.303 2.160 -2.262 0.00 0.00 +0.034 A ATOM 27 C LIG 1 1.784 2.973 -3.270 0.00 0.00 +0.023 A ATOM 28 C LIG 1 0.909 4.016 -2.958 0.00 0.00 +0.002 A ATOM 29 C LIG 1 0.545 4.258 -1.634 0.00 0.00 +0.005 A BRANCH 26 30 ATOM 30 N LIG 1 3.178 1.079 -2.493 0.00 0.00 -0.281 N ATOM 31 H LIG 1 3.473 0.573 -1.669 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 3.740 0.697 -3.698 0.00 0.00 +0.248 C ATOM 33 O LIG 1 3.641 1.272 -4.774 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 4.586 -0.528 -3.627 0.00 0.00 +0.037 A ATOM 35 C LIG 1 5.744 -0.589 -4.406 0.00 0.00 +0.016 A ATOM 36 C LIG 1 6.557 -1.724 -4.358 0.00 0.00 +0.046 A ATOM 37 C LIG 1 6.218 -2.810 -3.546 0.00 0.00 +0.120 A ATOM 38 C LIG 1 5.051 -2.756 -2.782 0.00 0.00 +0.046 A ATOM 39 C LIG 1 4.233 -1.620 -2.824 0.00 0.00 +0.016 A BRANCH 37 40 ATOM 40 O LIG 1 7.100 -3.854 -3.594 0.00 0.00 -0.495 OA ATOM 41 C LIG 1 6.779 -5.007 -2.826 0.00 0.00 +0.277 C ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 26 30 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11