REMARK Name = BDB053866 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.539 -0.498 -0.939 0.00 0.00 -0.294 N ATOM 2 C LIG 1 2.720 -0.978 -0.376 0.00 0.00 +0.223 C ATOM 3 O LIG 1 3.326 -1.940 -0.864 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.256 -0.323 0.894 0.00 0.00 +0.125 C ATOM 5 C LIG 1 4.811 -0.358 0.941 0.00 0.00 +0.104 C ATOM 6 C LIG 1 5.282 0.190 2.305 0.00 0.00 +0.055 C ATOM 7 C LIG 1 4.591 -0.524 3.466 0.00 0.00 +0.084 C ATOM 8 N LIG 1 3.131 -0.435 3.359 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 2.720 -0.941 4.146 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 2.671 -1.050 2.108 0.00 0.00 +0.096 C BRANCH 5 11 ATOM 11 C LIG 1 5.450 0.463 -0.190 0.00 0.00 -0.015 A ATOM 12 C LIG 1 6.382 -0.107 -1.075 0.00 0.00 +0.006 A ATOM 13 C LIG 1 6.948 0.641 -2.110 0.00 0.00 +0.000 A ATOM 14 C LIG 1 6.600 1.977 -2.279 0.00 0.00 +0.000 A ATOM 15 C LIG 1 5.690 2.568 -1.409 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.123 1.820 -0.374 0.00 0.00 +0.006 A ENDBRANCH 5 11 BRANCH 5 17 ATOM 17 O LIG 1 5.280 -1.719 0.891 0.00 0.00 -0.383 OA ATOM 18 H LIG 1 4.850 -2.127 0.107 0.00 0.00 +0.211 HD ENDBRANCH 5 17 ENDBRANCH 2 4 BRANCH 1 19 ATOM 19 C LIG 1 1.148 -1.017 -2.238 0.00 0.00 +0.077 C ATOM 20 C LIG 1 0.769 -0.117 -3.389 0.00 0.00 +0.024 C ATOM 21 C LIG 1 2.055 -0.878 -3.437 0.00 0.00 +0.024 C ENDBRANCH 1 19 BRANCH 1 22 ATOM 22 C LIG 1 0.659 0.515 -0.337 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 -3.108 0.597 -0.988 0.00 0.00 -0.044 A ATOM 24 C LIG 1 -3.523 -0.565 -0.317 0.00 0.00 +0.049 A ATOM 25 C LIG 1 -2.595 -1.375 0.337 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -1.244 -1.020 0.320 0.00 0.00 +0.050 A ATOM 27 C LIG 1 -0.805 0.136 -0.343 0.00 0.00 -0.026 A ATOM 28 C LIG 1 -1.751 0.944 -0.988 0.00 0.00 +0.009 A BRANCH 23 29 ATOM 29 C LIG 1 -4.121 1.477 -1.679 0.00 0.00 +0.037 C BRANCH 29 30 ATOM 30 C LIG 1 -4.763 2.467 -0.708 0.00 0.00 +0.033 C BRANCH 30 31 ATOM 31 C LIG 1 -5.777 3.360 -1.419 0.00 0.00 +0.160 C BRANCH 31 33 ATOM 32 C LIG 1 -5.747 5.330 -0.084 0.00 0.00 +0.193 C ATOM 33 O LIG 1 -6.483 4.186 -0.495 0.00 0.00 -0.383 OA ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 BRANCH 25 34 ATOM 34 O LIG 1 -2.871 -2.526 1.023 0.00 0.00 -0.490 OA BRANCH 34 35 ATOM 35 C LIG 1 -4.236 -2.940 1.077 0.00 0.00 +0.257 C BRANCH 35 36 ATOM 36 C LIG 1 -4.315 -4.246 1.867 0.00 0.00 +0.200 C BRANCH 36 37 ATOM 37 O LIG 1 -5.649 -4.752 1.936 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 -6.416 -4.152 2.971 0.00 0.00 +0.194 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 25 34 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 14