REMARK Name = BDB043175 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.994 -1.194 2.814 0.00 0.00 +0.197 C ATOM 2 C LIG 1 -1.770 -1.151 4.138 0.00 0.00 +0.237 C ATOM 3 O LIG 1 -1.235 -1.529 5.187 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -3.059 -0.705 4.209 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -3.391 -0.699 5.169 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -3.884 0.052 3.230 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -4.158 -0.762 1.937 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -5.493 -0.408 1.267 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -6.419 0.126 1.871 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -5.569 -0.656 -0.069 0.00 0.00 -0.458 OA ATOM 11 C LIG 1 -5.193 -1.953 -0.602 0.00 0.00 +0.190 C ATOM 12 C LIG 1 -3.803 -1.889 -1.252 0.00 0.00 +0.046 C ATOM 13 C LIG 1 -3.241 -3.276 -1.595 0.00 0.00 +0.015 C ATOM 14 C LIG 1 -1.734 -3.373 -1.359 0.00 0.00 +0.121 C ATOM 15 C LIG 1 -1.421 -3.632 0.098 0.00 0.00 +0.307 C ATOM 16 O LIG 1 -1.330 -4.748 0.591 0.00 0.00 -0.251 OA ATOM 17 O LIG 1 -1.305 -2.463 0.778 0.00 0.00 -0.462 OA ATOM 18 C LIG 1 -1.058 -2.598 2.193 0.00 0.00 +0.263 C ENDROOT BRANCH 1 20 ATOM 19 C LIG 1 1.276 -0.417 2.157 0.00 0.00 +0.234 C ATOM 20 N LIG 1 0.380 -0.791 3.132 0.00 0.00 -0.300 N ATOM 21 H LIG 1 0.703 -0.990 4.076 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 0.976 -0.371 0.965 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 2.674 -0.033 2.675 0.00 0.00 +0.163 C BRANCH 23 25 ATOM 24 C LIG 1 4.959 -0.024 1.699 0.00 0.00 +0.216 C ATOM 25 N LIG 1 3.595 -0.012 1.544 0.00 0.00 -0.304 N ATOM 26 H LIG 1 3.176 0.050 0.619 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 5.489 -0.046 2.804 0.00 0.00 -0.276 OA BRANCH 24 28 ATOM 28 C LIG 1 5.708 -0.036 0.378 0.00 0.00 +0.121 C BRANCH 28 30 ATOM 29 C LIG 1 7.487 1.627 1.080 0.00 0.00 +0.032 C ATOM 30 C LIG 1 7.229 0.248 0.442 0.00 0.00 +0.040 C ATOM 31 C LIG 1 7.992 -0.829 1.236 0.00 0.00 +0.032 C BRANCH 30 32 ATOM 32 N LIG 1 7.784 0.308 -0.931 0.00 0.00 -0.276 N ATOM 33 H LIG 1 8.450 1.034 -1.159 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 7.762 -0.705 -1.842 0.00 0.00 +0.401 C ATOM 35 O LIG 1 7.161 -1.759 -1.722 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 8.533 -0.345 -2.893 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 8.726 -1.248 -4.013 0.00 0.00 +0.107 C ATOM 38 C LIG 1 9.430 -2.538 -3.575 0.00 0.00 +0.055 C ATOM 39 C LIG 1 7.404 -1.533 -4.734 0.00 0.00 +0.055 C ATOM 40 C LIG 1 9.654 -0.486 -4.972 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 24 28 ENDBRANCH 23 25 BRANCH 23 41 ATOM 41 C LIG 1 2.640 1.283 3.476 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 2.279 2.510 2.667 0.00 0.00 -0.045 A ATOM 43 C LIG 1 3.284 3.283 2.067 0.00 0.00 +0.004 A ATOM 44 C LIG 1 2.955 4.403 1.303 0.00 0.00 +0.000 A ATOM 45 C LIG 1 1.620 4.763 1.131 0.00 0.00 +0.000 A ATOM 46 C LIG 1 0.613 4.006 1.727 0.00 0.00 +0.000 A ATOM 47 C LIG 1 0.941 2.887 2.494 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 23 41 ENDBRANCH 19 23 ENDBRANCH 1 20 BRANCH 7 48 ATOM 48 O LIG 1 -4.155 -2.162 2.246 0.00 0.00 -0.379 OA ATOM 49 H LIG 1 -4.695 -2.280 3.051 0.00 0.00 +0.211 HD ENDBRANCH 7 48 BRANCH 6 50 ATOM 50 C LIG 1 -3.289 1.474 3.076 0.00 0.00 +0.029 C BRANCH 50 51 ATOM 51 C LIG 1 -4.008 2.467 2.141 0.00 0.00 -0.009 C ATOM 52 C LIG 1 -3.788 3.908 2.634 0.00 0.00 +0.003 C ATOM 53 C LIG 1 -4.569 4.930 1.807 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -4.739 4.528 0.343 0.00 0.00 +0.000 C ATOM 55 C LIG 1 -3.600 3.637 -0.126 0.00 0.00 +0.000 C ATOM 56 C LIG 1 -3.532 2.335 0.677 0.00 0.00 +0.003 C ENDBRANCH 50 51 ENDBRANCH 6 50 BRANCH 11 57 ATOM 57 C LIG 1 -6.341 -2.462 -1.524 0.00 0.00 +0.129 C BRANCH 57 58 ATOM 58 N LIG 1 -6.944 -1.516 -2.480 0.00 0.00 -0.295 NA ATOM 59 C LIG 1 -6.023 -1.065 -3.540 0.00 0.00 +0.112 C ATOM 60 C LIG 1 -6.761 -0.633 -4.817 0.00 0.00 +0.175 C ATOM 61 O LIG 1 -7.474 -1.717 -5.426 0.00 0.00 -0.377 OA ATOM 62 C LIG 1 -7.994 -2.652 -4.472 0.00 0.00 +0.175 C ATOM 63 C LIG 1 -8.192 -2.052 -3.071 0.00 0.00 +0.112 C ENDBRANCH 57 58 ENDBRANCH 11 57 TORSDOF 15