REMARK Name = BDB012055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.486 1.024 0.777 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -2.240 1.279 0.351 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -1.319 0.295 0.461 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.575 -0.963 1.007 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.872 -1.204 1.455 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.838 -0.204 1.335 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.547 -1.996 1.118 0.00 0.00 +0.084 A ATOM 8 N LIG 1 0.203 -2.225 2.261 0.00 0.00 -0.299 N ATOM 9 C LIG 1 1.158 -3.183 1.935 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.061 -3.587 2.960 0.00 0.00 +0.050 A ATOM 11 C LIG 1 1.984 -3.036 4.191 0.00 0.00 -0.046 A ATOM 12 C LIG 1 0.976 -2.021 4.489 0.00 0.00 +0.021 A ATOM 13 C LIG 1 2.908 -3.421 5.308 0.00 0.00 +0.044 C ATOM 14 N LIG 1 1.070 -3.550 0.676 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 0.117 -1.642 3.527 0.00 0.00 +0.093 A ATOM 16 C LIG 1 0.002 -2.848 0.168 0.00 0.00 +0.103 A BRANCH 16 17 ATOM 17 C LIG 1 -0.385 -2.940 -1.226 0.00 0.00 +0.064 A ATOM 18 C LIG 1 -1.669 -3.287 -1.651 0.00 0.00 +0.224 A ATOM 19 N LIG 1 -2.034 -3.352 -2.957 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 -1.083 -3.075 -3.874 0.00 0.00 +0.114 A ATOM 21 C LIG 1 0.223 -2.744 -3.556 0.00 0.00 +0.021 A ATOM 22 C LIG 1 0.575 -2.682 -2.211 0.00 0.00 +0.017 A BRANCH 18 23 ATOM 23 O LIG 1 -2.612 -3.604 -0.690 0.00 0.00 -0.479 OA ATOM 24 C LIG 1 -3.867 -3.993 -1.236 0.00 0.00 +0.279 C ENDBRANCH 18 23 ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 26 ATOM 25 C LIG 1 -4.332 3.269 0.165 0.00 0.00 +0.235 C ATOM 26 N LIG 1 -4.494 1.992 0.675 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -5.412 1.727 0.998 0.00 0.00 +0.156 HD ATOM 28 O LIG 1 -3.295 3.769 -0.263 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 -5.662 4.065 0.159 0.00 0.00 +0.137 C ATOM 30 C LIG 1 -6.490 3.641 -1.052 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 -4.949 6.061 1.351 0.00 0.00 +0.101 C ATOM 32 N LIG 1 -5.413 5.521 0.078 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 -4.662 5.654 -0.610 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 1 26 BRANCH 3 34 ATOM 34 C LIG 1 -0.022 0.656 -0.022 0.00 0.00 -0.040 C ATOM 35 C LIG 1 1.092 0.878 -0.413 0.00 0.00 -0.059 C BRANCH 35 36 ATOM 36 C LIG 1 2.433 1.065 -0.866 0.00 0.00 +0.026 A ATOM 37 C LIG 1 3.374 0.052 -0.676 0.00 0.00 +0.026 A ATOM 38 C LIG 1 4.690 0.221 -1.125 0.00 0.00 -0.000 A ATOM 39 C LIG 1 5.664 -0.847 -0.926 0.00 0.00 +0.015 A ATOM 40 C LIG 1 6.920 -0.689 -1.353 0.00 0.00 +0.071 A ATOM 41 C LIG 1 7.371 0.550 -2.030 0.00 0.00 +0.252 A ATOM 42 N LIG 1 6.427 1.555 -2.212 0.00 0.00 -0.311 N ATOM 43 C LIG 1 6.846 2.779 -2.874 0.00 0.00 +0.152 C ATOM 44 O LIG 1 8.544 0.617 -2.391 0.00 0.00 -0.268 OA ATOM 45 C LIG 1 5.076 1.412 -1.766 0.00 0.00 +0.052 A ATOM 46 C LIG 1 4.118 2.421 -1.947 0.00 0.00 +0.027 A ATOM 47 C LIG 1 2.804 2.248 -1.500 0.00 0.00 +0.019 A ENDBRANCH 35 36 ENDBRANCH 3 34 TORSDOF 8