REMARK Name = BDB054832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.058 2.655 1.698 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.066 3.463 1.190 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.109 3.062 0.410 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -1.995 4.309 0.454 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.980 5.450 0.446 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.167 4.909 1.288 0.00 0.00 +0.109 C ATOM 7 O LIG 1 2.068 3.127 2.232 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.739 2.725 -1.054 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.687 2.153 -1.858 0.00 0.00 -0.313 N ATOM 10 H LIG 1 -1.320 1.924 -2.778 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 0.360 2.991 -1.540 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.919 1.478 -1.461 0.00 0.00 +0.117 C BRANCH 12 13 ATOM 13 C LIG 1 -2.704 -0.018 -1.105 0.00 0.00 +0.066 C BRANCH 13 14 ATOM 14 C LIG 1 -2.269 -0.804 -2.339 0.00 0.00 -0.038 A ATOM 15 C LIG 1 -0.916 -1.140 -2.508 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -0.490 -1.833 -3.642 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -1.409 -2.202 -4.621 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -2.754 -1.878 -4.469 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.183 -1.179 -3.338 0.00 0.00 +0.004 A ENDBRANCH 13 14 BRANCH 13 20 ATOM 20 C LIG 1 -3.881 -0.667 -0.377 0.00 0.00 -0.038 A ATOM 21 C LIG 1 -5.200 -0.195 -0.477 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.240 -0.832 0.205 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -5.980 -1.952 0.990 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.681 -2.444 1.090 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -3.643 -1.809 0.409 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 0.849 1.122 1.666 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 N LIG 1 2.173 0.502 1.682 0.00 0.00 -0.302 N ATOM 28 H LIG 1 2.851 0.982 2.267 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.658 -0.177 0.585 0.00 0.00 +0.230 C ATOM 30 O LIG 1 1.945 -0.499 -0.365 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 4.164 -0.519 0.667 0.00 0.00 +0.137 C ATOM 32 C LIG 1 4.989 0.751 0.463 0.00 0.00 +0.034 C BRANCH 31 33 ATOM 33 N LIG 1 4.549 -1.490 -0.378 0.00 0.00 -0.306 NA ATOM 34 H LIG 1 4.115 -1.181 -1.254 0.00 0.00 +0.123 HD BRANCH 33 35 ATOM 35 C LIG 1 4.065 -2.836 -0.082 0.00 0.00 +0.085 C BRANCH 35 36 ATOM 36 C LIG 1 4.555 -3.728 -1.183 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.782 -5.199 -0.941 0.00 0.00 +0.005 C ATOM 38 C LIG 1 5.957 -4.283 -1.146 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 40 ATOM 39 C LIG 1 -0.398 -0.826 2.697 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -0.024 0.652 2.852 0.00 0.00 +0.012 C ATOM 41 C LIG 1 0.629 0.875 4.221 0.00 0.00 +0.009 C ENDBRANCH 26 40 ENDBRANCH 1 26 TORSDOF 12