REMARK Name = BDB053529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.838 0.038 0.286 0.00 0.00 +0.151 A ATOM 2 C LIG 1 -3.798 -0.091 1.238 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -3.719 0.221 2.694 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -2.572 -0.570 3.378 0.00 0.00 +0.043 C ATOM 5 C LIG 1 -1.338 -0.742 2.524 0.00 0.00 -0.001 A ATOM 6 C LIG 1 -1.408 -0.787 1.140 0.00 0.00 +0.097 A ATOM 7 N LIG 1 -0.362 -0.990 0.326 0.00 0.00 -0.212 NA ATOM 8 C LIG 1 0.831 -1.159 0.919 0.00 0.00 +0.220 A ATOM 9 N LIG 1 1.002 -1.155 2.253 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -0.083 -0.957 3.029 0.00 0.00 +0.120 A ATOM 11 C LIG 1 -2.703 -0.551 0.533 0.00 0.00 +0.091 A ATOM 12 N LIG 1 -3.119 -0.705 -0.755 0.00 0.00 -0.264 N ATOM 13 C LIG 1 -2.351 -1.179 -1.881 0.00 0.00 +0.173 C ATOM 14 N LIG 1 -4.419 -0.367 -0.936 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 17 ATOM 15 N LIG 1 -6.907 0.610 -0.699 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -6.420 0.100 -1.430 0.00 0.00 +0.155 HD ATOM 17 C LIG 1 -6.215 0.532 0.497 0.00 0.00 +0.269 C ATOM 18 O LIG 1 -6.645 0.781 1.617 0.00 0.00 -0.268 OA BRANCH 15 20 ATOM 19 C LIG 1 -8.988 0.095 -1.815 0.00 0.00 -0.026 A ATOM 20 C LIG 1 -8.282 0.881 -0.867 0.00 0.00 +0.040 A ATOM 21 C LIG 1 -8.962 1.903 -0.162 0.00 0.00 -0.026 A ATOM 22 C LIG 1 -10.361 2.000 -0.297 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -11.063 1.183 -1.176 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -10.379 0.255 -1.947 0.00 0.00 +0.005 A BRANCH 19 26 ATOM 25 C LIG 1 -8.140 -2.280 -1.908 0.00 0.00 +0.009 C ATOM 26 C LIG 1 -8.334 -0.976 -2.666 0.00 0.00 +0.033 C ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 C LIG 1 -8.260 2.946 0.691 0.00 0.00 +0.033 C ATOM 28 C LIG 1 -8.672 4.387 0.391 0.00 0.00 +0.009 C ENDBRANCH 21 27 ENDBRANCH 15 20 ENDBRANCH 1 17 BRANCH 8 29 ATOM 29 N LIG 1 1.895 -1.333 0.045 0.00 0.00 -0.281 N ATOM 30 H LIG 1 1.583 -1.270 -0.917 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 3.288 -1.446 0.181 0.00 0.00 +0.076 A ATOM 32 C LIG 1 4.066 -1.532 -1.002 0.00 0.00 +0.142 A ATOM 33 C LIG 1 5.457 -1.632 -0.931 0.00 0.00 +0.060 A ATOM 34 C LIG 1 6.084 -1.649 0.318 0.00 0.00 +0.040 A ATOM 35 C LIG 1 5.332 -1.609 1.492 0.00 0.00 +0.015 A ATOM 36 C LIG 1 3.941 -1.501 1.419 0.00 0.00 +0.028 A BRANCH 34 37 ATOM 37 C LIG 1 7.557 -1.768 0.361 0.00 0.00 +0.247 C ATOM 38 N LIG 1 8.297 -0.772 1.010 0.00 0.00 -0.296 N ATOM 39 C LIG 1 9.755 -0.893 0.946 0.00 0.00 +0.123 C ATOM 40 C LIG 1 10.374 -0.162 -0.261 0.00 0.00 +0.103 C ATOM 41 N LIG 1 9.763 1.130 -0.631 0.00 0.00 -0.304 NA ATOM 42 C LIG 1 10.484 1.725 -1.757 0.00 0.00 +0.104 C ATOM 43 C LIG 1 9.639 2.084 0.473 0.00 0.00 +0.085 C ATOM 44 C LIG 1 8.748 1.645 1.645 0.00 0.00 +0.034 C ATOM 45 C LIG 1 7.730 0.556 1.298 0.00 0.00 +0.109 C ATOM 46 O LIG 1 8.060 -2.739 -0.200 0.00 0.00 -0.270 OA ENDBRANCH 34 37 BRANCH 32 47 ATOM 47 O LIG 1 3.347 -1.487 -2.178 0.00 0.00 -0.493 OA ATOM 48 C LIG 1 4.052 -1.812 -3.371 0.00 0.00 +0.277 C ENDBRANCH 32 47 ENDBRANCH 29 31 ENDBRANCH 8 29 TORSDOF 8