REMARK Name = BDB054830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.071 2.344 0.173 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.948 3.012 -0.343 0.00 0.00 -0.288 N ATOM 3 C LIG 1 0.341 2.401 0.011 0.00 0.00 +0.162 C ATOM 4 C LIG 1 0.703 2.996 1.371 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.040 4.369 1.369 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.854 4.387 0.130 0.00 0.00 +0.109 C ATOM 7 O LIG 1 -2.322 2.284 1.379 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.473 0.862 -0.050 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.692 0.381 0.390 0.00 0.00 -0.313 N ATOM 10 H LIG 1 2.473 1.028 0.402 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.407 0.121 -0.477 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.022 -1.034 0.255 0.00 0.00 +0.117 C BRANCH 12 13 ATOM 13 C LIG 1 3.187 -1.477 1.176 0.00 0.00 +0.066 C BRANCH 13 14 ATOM 14 C LIG 1 4.453 -0.676 0.869 0.00 0.00 -0.038 A ATOM 15 C LIG 1 5.138 -0.829 -0.347 0.00 0.00 +0.004 A ATOM 16 C LIG 1 6.278 -0.071 -0.620 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.746 0.849 0.316 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.079 1.009 1.528 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.941 0.251 1.805 0.00 0.00 +0.004 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 3.450 -2.982 1.205 0.00 0.00 -0.038 A ATOM 21 C LIG 1 3.005 -3.859 0.203 0.00 0.00 +0.004 A ATOM 22 C LIG 1 3.270 -5.229 0.284 0.00 0.00 +0.000 A ATOM 23 C LIG 1 3.987 -5.743 1.361 0.00 0.00 +0.000 A ATOM 24 C LIG 1 4.446 -4.888 2.359 0.00 0.00 +0.000 A ATOM 25 C LIG 1 4.181 -3.520 2.280 0.00 0.00 +0.004 A ENDBRANCH 13 20 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 26 ATOM 26 C LIG 1 -3.001 1.728 -0.902 0.00 0.00 +0.162 C BRANCH 26 28 ATOM 27 C LIG 1 -3.705 -0.648 -0.925 0.00 0.00 +0.230 C ATOM 28 N LIG 1 -3.573 0.548 -0.253 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -3.512 0.533 0.761 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 -3.590 -0.753 -2.146 0.00 0.00 -0.274 OA BRANCH 27 31 ATOM 31 C LIG 1 -4.020 -1.850 -0.009 0.00 0.00 +0.137 C ATOM 32 C LIG 1 -2.716 -2.365 0.595 0.00 0.00 +0.034 C BRANCH 31 34 ATOM 33 C LIG 1 -6.052 -2.635 -1.082 0.00 0.00 +0.101 C ATOM 34 N LIG 1 -4.659 -2.944 -0.776 0.00 0.00 -0.309 NA ATOM 35 H LIG 1 -4.150 -3.013 -1.663 0.00 0.00 +0.122 HD ENDBRANCH 31 34 ENDBRANCH 27 31 ENDBRANCH 26 28 BRANCH 26 36 ATOM 36 C LIG 1 -4.077 2.750 -1.346 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -5.339 2.096 -1.922 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -3.518 3.719 -2.396 0.00 0.00 +0.009 C ENDBRANCH 26 36 ENDBRANCH 1 26 TORSDOF 10