REMARK Name = BDB022847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.471 -3.320 0.870 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -2.272 -2.373 0.786 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -2.583 -1.013 0.308 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -3.623 -0.312 0.915 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -4.148 -0.710 1.961 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 -1.362 -0.308 -0.100 0.00 0.00 +0.163 C ATOM 7 C LIG 1 -0.322 -0.313 1.011 0.00 0.00 +0.067 A ATOM 8 C LIG 1 -0.375 -1.272 2.016 0.00 0.00 -0.005 A ATOM 9 C LIG 1 0.612 -1.175 2.969 0.00 0.00 +0.120 A ATOM 10 N LIG 1 1.589 -0.248 2.939 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 1.572 0.627 1.923 0.00 0.00 +0.216 A ATOM 12 N LIG 1 0.652 0.624 0.949 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -1.473 -2.301 2.103 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -4.168 0.972 0.285 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -4.266 0.967 -1.256 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -4.868 2.305 -1.740 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -4.090 3.451 -1.236 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -4.616 4.703 -1.782 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.104 3.495 0.233 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.481 2.231 0.825 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.053 -0.209 -1.824 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.330 -0.553 -1.350 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.018 -1.648 -1.882 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.444 -2.408 -2.900 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.183 -2.072 -3.391 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.493 -0.980 -2.858 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 2.530 1.625 1.838 0.00 0.00 -0.308 N ATOM 28 H LIG 1 2.526 1.944 0.876 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 3.858 1.244 2.302 0.00 0.00 +0.161 C BRANCH 29 30 ATOM 30 C LIG 1 4.658 0.322 1.419 0.00 0.00 +0.080 A ATOM 31 N LIG 1 5.562 0.806 0.547 0.00 0.00 -0.175 NA ATOM 32 N LIG 1 6.068 -0.293 -0.047 0.00 0.00 -0.268 N ATOM 33 C LIG 1 5.504 -1.454 0.401 0.00 0.00 +0.109 A ATOM 34 C LIG 1 4.583 -1.090 1.355 0.00 0.00 +0.046 A BRANCH 32 35 ATOM 35 C LIG 1 7.067 -0.147 -1.093 0.00 0.00 +0.177 C BRANCH 35 36 ATOM 36 C LIG 1 8.491 -0.595 -0.696 0.00 0.00 +0.080 C ATOM 37 C LIG 1 9.478 -0.147 -1.784 0.00 0.00 +0.043 C ATOM 38 C LIG 1 8.942 -0.051 0.663 0.00 0.00 +0.043 C BRANCH 36 39 ATOM 39 O LIG 1 8.540 -2.031 -0.650 0.00 0.00 -0.387 OA ATOM 40 H LIG 1 9.454 -2.292 -0.446 0.00 0.00 +0.210 HD ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 8