REMARK Name = BDB054185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.967 -1.101 1.943 0.00 0.00 +0.162 C ATOM 2 C LIG 1 -0.573 0.367 2.305 0.00 0.00 +0.020 C ATOM 3 C LIG 1 -1.662 1.391 1.940 0.00 0.00 +0.007 C ATOM 4 C LIG 1 -2.841 1.405 2.925 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.277 0.031 3.445 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -4.649 0.091 4.131 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -5.291 -1.248 3.770 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -4.811 -1.474 2.336 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -3.448 -0.923 2.364 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -2.450 -1.378 1.542 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -2.741 -1.999 0.513 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 0.310 -2.924 0.855 0.00 0.00 +0.231 C ATOM 13 N LIG 1 -0.182 -1.635 0.823 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.440 -1.271 -0.084 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 0.349 -3.571 1.904 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 0.917 -3.464 -0.481 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 1.204 -4.918 -0.345 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 1.663 -5.035 0.565 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 0.007 -5.757 -0.334 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 0.737 -3.619 -3.036 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.107 -3.109 -1.744 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -5.736 -0.788 1.303 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -5.156 -0.573 0.075 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -4.167 -0.775 -0.011 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -6.926 -0.567 1.521 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.770 0.269 -0.933 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -5.446 1.725 -0.583 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -4.221 2.322 -0.930 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -3.944 3.641 -0.559 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.876 4.374 0.173 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -6.085 3.792 0.542 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.367 2.476 0.168 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.396 -0.125 -2.365 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -4.607 -1.248 -2.672 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.305 -1.574 -3.998 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.796 -0.793 -5.040 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.596 0.312 -4.761 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.897 0.640 -3.438 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 0.790 0.820 1.721 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 1.986 0.090 2.352 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 3.206 0.205 1.553 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 3.930 -0.383 1.968 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 3.727 1.571 1.471 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 5.048 1.615 0.736 0.00 0.00 -0.034 A ATOM 45 C LIG 1 6.125 2.347 1.247 0.00 0.00 +0.005 A ATOM 46 C LIG 1 7.343 2.410 0.556 0.00 0.00 +0.004 A ATOM 47 C LIG 1 7.525 1.752 -0.671 0.00 0.00 -0.042 A ATOM 48 C LIG 1 6.432 1.023 -1.175 0.00 0.00 +0.004 A ATOM 49 C LIG 1 5.214 0.963 -0.491 0.00 0.00 +0.005 A BRANCH 47 50 ATOM 50 C LIG 1 8.852 1.790 -1.449 0.00 0.00 -0.013 C ATOM 51 C LIG 1 9.452 0.368 -1.498 0.00 0.00 +0.015 C ATOM 52 C LIG 1 9.916 2.722 -0.826 0.00 0.00 +0.015 C ATOM 53 C LIG 1 8.608 2.287 -2.892 0.00 0.00 +0.015 C ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 14