REMARK Name = BDB012048 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.374 0.953 -0.638 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -2.109 1.411 -0.538 0.00 0.00 -0.223 NA ATOM 3 C LIG 1 -1.105 0.508 -0.446 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -1.291 -0.872 -0.479 0.00 0.00 +0.035 A ATOM 5 C LIG 1 -2.603 -1.323 -0.615 0.00 0.00 +0.016 A ATOM 6 C LIG 1 -3.654 -0.403 -0.698 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -0.194 -1.830 -0.376 0.00 0.00 +0.084 A ATOM 8 N LIG 1 0.718 -2.077 -1.394 0.00 0.00 -0.299 N ATOM 9 C LIG 1 1.611 -3.031 -0.916 0.00 0.00 +0.139 A ATOM 10 C LIG 1 2.662 -3.444 -1.784 0.00 0.00 +0.050 A ATOM 11 C LIG 1 2.767 -2.920 -3.024 0.00 0.00 -0.046 A ATOM 12 C LIG 1 1.803 -1.928 -3.494 0.00 0.00 +0.021 A ATOM 13 C LIG 1 3.854 -3.312 -3.979 0.00 0.00 +0.044 C ATOM 14 N LIG 1 1.314 -3.402 0.308 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 0.810 -1.535 -2.679 0.00 0.00 +0.093 A ATOM 16 C LIG 1 0.211 -2.659 0.660 0.00 0.00 +0.101 A BRANCH 16 17 ATOM 17 C LIG 1 -0.341 -2.838 1.997 0.00 0.00 +0.040 A ATOM 18 C LIG 1 -0.025 -3.824 2.905 0.00 0.00 +0.118 A ATOM 19 N LIG 1 -0.784 -3.579 4.009 0.00 0.00 -0.274 N ATOM 20 C LIG 1 -0.803 -4.339 5.235 0.00 0.00 +0.172 C ATOM 21 N LIG 1 -1.584 -2.502 3.883 0.00 0.00 -0.179 NA ATOM 22 C LIG 1 -1.292 -2.041 2.661 0.00 0.00 +0.144 A ENDBRANCH 16 17 ENDBRANCH 4 7 BRANCH 1 24 ATOM 23 C LIG 1 -5.655 2.109 -0.651 0.00 0.00 +0.235 C ATOM 24 N LIG 1 -4.302 1.985 -0.718 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -3.850 2.885 -0.830 0.00 0.00 +0.156 HD ATOM 26 O LIG 1 -6.116 3.231 -0.896 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 -6.567 0.926 -0.274 0.00 0.00 +0.137 C ATOM 28 C LIG 1 -7.101 0.295 -1.558 0.00 0.00 +0.034 C BRANCH 27 30 ATOM 29 C LIG 1 -7.315 1.837 1.865 0.00 0.00 +0.101 C ATOM 30 N LIG 1 -7.721 1.359 0.549 0.00 0.00 -0.309 NA ATOM 31 H LIG 1 -8.373 0.585 0.660 0.00 0.00 +0.122 HD ENDBRANCH 27 30 ENDBRANCH 23 27 ENDBRANCH 1 24 BRANCH 3 32 ATOM 32 C LIG 1 0.191 1.097 -0.309 0.00 0.00 -0.040 C ATOM 33 C LIG 1 1.308 1.527 -0.206 0.00 0.00 -0.059 C BRANCH 33 34 ATOM 34 C LIG 1 2.659 1.979 -0.094 0.00 0.00 +0.026 A ATOM 35 C LIG 1 2.954 3.341 -0.167 0.00 0.00 +0.025 A ATOM 36 C LIG 1 4.281 3.795 -0.065 0.00 0.00 -0.014 A ATOM 37 C LIG 1 5.333 2.867 0.114 0.00 0.00 +0.003 A ATOM 38 C LIG 1 6.644 3.388 0.208 0.00 0.00 +0.046 A ATOM 39 N LIG 1 6.926 4.715 0.135 0.00 0.00 -0.260 NA ATOM 40 C LIG 1 5.893 5.563 -0.034 0.00 0.00 +0.111 A ATOM 41 C LIG 1 7.836 2.493 0.399 0.00 0.00 +0.066 C ATOM 42 C LIG 1 5.008 1.492 0.186 0.00 0.00 +0.011 A ATOM 43 C LIG 1 4.575 5.159 -0.138 0.00 0.00 +0.028 A ATOM 44 C LIG 1 3.685 1.054 0.083 0.00 0.00 +0.017 A ENDBRANCH 33 34 ENDBRANCH 3 32 TORSDOF 7