REMARK Name = BDB050545 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.401 -1.488 0.626 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.223 -0.323 -0.182 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.376 -0.634 -0.870 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.867 -1.471 -0.578 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.277 0.804 -0.191 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.211 0.407 -1.458 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -3.456 0.596 -0.567 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -4.054 1.839 -0.678 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.467 2.568 -1.065 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.895 -0.324 0.119 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -5.086 2.309 0.259 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -4.334 2.788 1.520 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -4.141 2.120 2.531 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -3.762 4.033 1.404 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -3.314 4.376 2.247 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -4.141 4.729 0.776 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -6.203 1.294 0.551 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -7.568 1.893 0.961 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -8.263 2.601 -0.204 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -7.488 2.814 2.176 0.00 0.00 +0.007 C ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.577 0.130 -2.922 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.660 -0.921 -3.204 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -3.277 -2.354 -2.832 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -4.312 -3.355 -3.350 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -3.914 -4.713 -3.005 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -3.848 -4.806 -1.991 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -4.637 -5.366 -3.303 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 2.711 -1.668 -0.247 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.836 -1.203 0.713 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.075 -0.325 1.157 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 2.398 -2.494 -1.102 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 4.101 -1.009 -0.211 0.00 0.00 +0.163 C BRANCH 32 34 ATOM 33 C LIG 1 5.738 -2.827 0.079 0.00 0.00 +0.213 C ATOM 34 N LIG 1 5.057 -1.970 -0.763 0.00 0.00 -0.304 N ATOM 35 H LIG 1 4.806 -2.350 -1.669 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 5.722 -2.731 1.301 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 7.315 -4.784 0.258 0.00 0.00 +0.013 C ATOM 38 C LIG 1 6.507 -3.896 -0.672 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 4.039 0.284 -1.040 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 5.228 1.186 -0.804 0.00 0.00 -0.045 A ATOM 41 C LIG 1 5.193 2.148 0.217 0.00 0.00 +0.012 A ATOM 42 C LIG 1 6.295 2.986 0.465 0.00 0.00 -0.018 A ATOM 43 C LIG 1 7.457 2.852 -0.327 0.00 0.00 -0.018 A ATOM 44 C LIG 1 8.558 3.687 -0.077 0.00 0.00 +0.008 A ATOM 45 C LIG 1 8.515 4.641 0.941 0.00 0.00 +0.001 A ATOM 46 C LIG 1 7.370 4.772 1.722 0.00 0.00 +0.001 A ATOM 47 C LIG 1 7.486 1.885 -1.344 0.00 0.00 +0.009 A ATOM 48 C LIG 1 6.266 3.951 1.485 0.00 0.00 +0.008 A ATOM 49 C LIG 1 6.384 1.060 -1.579 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 -0.200 -1.661 2.044 0.00 0.00 +0.015 C ATOM 51 C LIG 1 -0.308 -0.334 2.809 0.00 0.00 +0.010 C BRANCH 50 52 ATOM 52 C LIG 1 -1.554 -2.398 2.000 0.00 0.00 +0.002 C ATOM 53 C LIG 1 -2.034 -2.871 3.367 0.00 0.00 +0.004 C ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 20