REMARK Name = BDB034129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.108 -0.937 0.856 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -2.974 0.350 1.424 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -1.795 0.689 2.105 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.745 -0.225 2.222 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.862 -1.487 1.646 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -2.039 -1.850 0.991 0.00 0.00 +0.020 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 0.230 -2.478 1.775 0.00 0.00 +0.247 C ATOM 8 N LIG 1 1.527 -2.101 1.400 0.00 0.00 -0.297 N ATOM 9 C LIG 1 1.757 -1.173 0.288 0.00 0.00 +0.111 C ATOM 10 C LIG 1 3.130 -0.523 0.371 0.00 0.00 +0.063 C ATOM 11 C LIG 1 4.226 -1.587 0.465 0.00 0.00 +0.177 C ATOM 12 C LIG 1 3.956 -2.469 1.688 0.00 0.00 +0.063 C ATOM 13 C LIG 1 2.573 -3.099 1.609 0.00 0.00 +0.111 C ATOM 14 O LIG 1 -0.052 -3.584 2.232 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 O LIG 1 5.501 -0.970 0.665 0.00 0.00 -0.486 OA BRANCH 15 16 ATOM 16 C LIG 1 6.226 -0.553 -0.417 0.00 0.00 +0.158 A ATOM 17 C LIG 1 5.851 -0.567 -1.757 0.00 0.00 +0.165 A ATOM 18 F LIG 1 4.655 -1.022 -2.158 0.00 0.00 -0.202 F ATOM 19 C LIG 1 6.711 -0.083 -2.735 0.00 0.00 +0.044 A ATOM 20 C LIG 1 7.967 0.421 -2.383 0.00 0.00 +0.026 A ATOM 21 C LIG 1 8.399 0.442 -1.051 0.00 0.00 +0.033 A ATOM 22 C LIG 1 7.491 -0.041 -0.087 0.00 0.00 +0.071 A BRANCH 21 23 ATOM 23 N LIG 1 9.637 0.949 -0.649 0.00 0.00 -0.327 N ATOM 24 C LIG 1 10.457 1.760 -1.571 0.00 0.00 +0.120 C ATOM 25 C LIG 1 11.452 0.887 -2.372 0.00 0.00 +0.100 C ATOM 26 N LIG 1 12.306 0.031 -1.522 0.00 0.00 -0.313 NA ATOM 27 H LIG 1 12.872 0.640 -0.930 0.00 0.00 +0.122 HD ATOM 28 C LIG 1 11.437 -0.779 -0.639 0.00 0.00 +0.100 C ATOM 29 C LIG 1 10.461 0.067 0.213 0.00 0.00 +0.120 C ENDBRANCH 21 23 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 1 33 ATOM 30 C LIG 1 -7.011 -0.032 -0.380 0.00 0.00 -0.006 C ATOM 31 C LIG 1 -6.157 -0.660 -1.499 0.00 0.00 +0.004 C ATOM 32 C LIG 1 -4.674 -0.590 -1.146 0.00 0.00 +0.008 C ATOM 33 C LIG 1 -4.348 -1.418 0.105 0.00 0.00 +0.023 C ATOM 34 C LIG 1 -5.558 -1.678 1.018 0.00 0.00 +0.008 C ATOM 35 C LIG 1 -6.641 -0.601 1.013 0.00 0.00 +0.004 C BRANCH 30 37 ATOM 36 C LIG 1 -8.846 0.662 -2.030 0.00 0.00 +0.011 C ATOM 37 C LIG 1 -8.556 -0.027 -0.678 0.00 0.00 -0.035 C ATOM 38 C LIG 1 -9.144 -1.450 -0.734 0.00 0.00 +0.011 C ATOM 39 C LIG 1 -9.303 0.779 0.409 0.00 0.00 +0.011 C ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 2 40 ATOM 40 O LIG 1 -4.038 1.201 1.274 0.00 0.00 -0.487 OA BRANCH 40 41 ATOM 41 C LIG 1 -3.892 2.583 1.626 0.00 0.00 +0.188 C ATOM 42 C LIG 1 -5.285 3.241 1.625 0.00 0.00 +0.125 C ATOM 43 N LIG 1 -5.254 4.298 0.605 0.00 0.00 -0.312 NA ATOM 44 H LIG 1 -6.163 4.383 0.152 0.00 0.00 +0.122 HD ATOM 45 C LIG 1 -4.237 3.878 -0.355 0.00 0.00 +0.084 C ATOM 46 C LIG 1 -3.134 3.342 0.538 0.00 0.00 +0.061 C ENDBRANCH 40 41 ENDBRANCH 2 40 TORSDOF 8