REMARK Name = BDB050567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.762 -2.108 0.524 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.133 -0.906 -0.212 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.844 -1.231 -1.132 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.284 -2.137 -1.023 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.456 0.254 0.037 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.703 -0.177 -1.660 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -2.883 -0.020 -0.679 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -3.477 1.222 -0.684 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.267 1.861 -1.442 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -3.304 -0.953 0.008 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.657 1.514 0.136 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 -5.858 0.985 -0.671 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -6.479 1.636 -1.504 0.00 0.00 -0.274 OA ATOM 14 N LIG 1 -6.126 -0.345 -0.483 0.00 0.00 -0.328 N ATOM 15 H LIG 1 -5.381 -0.944 -0.130 0.00 0.00 +0.145 HD ATOM 16 H LIG 1 -6.798 -0.763 -1.113 0.00 0.00 +0.145 HD ENDBRANCH 11 12 BRANCH 11 17 ATOM 17 C LIG 1 -4.735 3.024 0.405 0.00 0.00 +0.034 C BRANCH 17 18 ATOM 18 C LIG 1 -5.615 3.465 1.595 0.00 0.00 -0.015 C ATOM 19 C LIG 1 -5.089 2.941 2.933 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -7.089 3.105 1.426 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 -2.250 -0.537 -3.047 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -1.177 -0.687 -4.133 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -0.435 0.620 -4.428 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 0.506 0.529 -5.632 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 1.614 -0.389 -5.398 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 2.233 -0.381 -6.209 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 1.266 -1.344 -5.324 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 28 ATOM 28 N LIG 1 2.023 -1.659 1.106 0.00 0.00 -0.302 N ATOM 29 H LIG 1 2.119 -0.653 1.240 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 3.126 -2.467 1.212 0.00 0.00 +0.234 C ATOM 31 O LIG 1 3.130 -3.646 0.852 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 4.376 -1.804 1.817 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 N LIG 1 5.165 -2.880 2.417 0.00 0.00 -0.304 N ATOM 34 H LIG 1 4.961 -3.827 2.106 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 6.100 -2.644 3.389 0.00 0.00 +0.211 C ATOM 36 O LIG 1 6.358 -1.525 3.819 0.00 0.00 -0.276 OA ATOM 37 C LIG 1 6.771 -3.887 3.902 0.00 0.00 +0.109 C ENDBRANCH 32 33 BRANCH 32 38 ATOM 38 C LIG 1 5.181 -1.069 0.734 0.00 0.00 +0.067 C BRANCH 38 39 ATOM 39 C LIG 1 4.612 0.280 0.366 0.00 0.00 -0.045 A ATOM 40 C LIG 1 4.010 0.486 -0.883 0.00 0.00 +0.012 A ATOM 41 C LIG 1 3.485 1.740 -1.238 0.00 0.00 -0.018 A ATOM 42 C LIG 1 3.560 2.809 -0.318 0.00 0.00 -0.018 A ATOM 43 C LIG 1 3.035 4.062 -0.675 0.00 0.00 +0.008 A ATOM 44 C LIG 1 2.446 4.259 -1.925 0.00 0.00 +0.001 A ATOM 45 C LIG 1 2.374 3.207 -2.832 0.00 0.00 +0.001 A ATOM 46 C LIG 1 4.162 2.596 0.931 0.00 0.00 +0.009 A ATOM 47 C LIG 1 2.889 1.955 -2.491 0.00 0.00 +0.008 A ATOM 48 C LIG 1 4.687 1.347 1.268 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -0.228 -2.686 1.573 0.00 0.00 +0.015 C ATOM 50 C LIG 1 0.247 -4.048 2.092 0.00 0.00 +0.010 C BRANCH 49 52 ATOM 51 C LIG 1 -1.607 -2.152 3.670 0.00 0.00 +0.004 C ATOM 52 C LIG 1 -0.494 -1.700 2.732 0.00 0.00 +0.002 C ENDBRANCH 49 52 ENDBRANCH 1 49 TORSDOF 19