REMARK Name = BDB008227 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.251 0.370 -0.347 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.431 -0.198 0.610 0.00 0.00 -0.307 N ATOM 3 H LIG 1 -2.551 0.806 0.619 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.264 -0.710 0.082 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.053 -1.910 -0.085 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.595 -1.027 0.879 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -4.610 -0.965 -0.254 0.00 0.00 -0.027 A ATOM 8 C LIG 1 -4.899 0.223 -0.949 0.00 0.00 +0.005 A ATOM 9 C LIG 1 -5.857 0.241 -1.966 0.00 0.00 +0.000 A ATOM 10 C LIG 1 -6.538 -0.925 -2.306 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -6.265 -2.110 -1.629 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -5.311 -2.130 -0.610 0.00 0.00 +0.005 A ENDBRANCH 6 7 BRANCH 6 14 ATOM 13 C LIG 1 -4.742 0.707 2.434 0.00 0.00 +0.006 C ATOM 14 C LIG 1 -4.210 -0.710 2.256 0.00 0.00 +0.024 C ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 15 ATOM 15 N LIG 1 1.071 -0.244 -0.432 0.00 0.00 -0.302 N ATOM 16 H LIG 1 1.112 -1.063 -1.023 0.00 0.00 +0.150 HD ATOM 17 C LIG 1 1.938 -0.197 0.636 0.00 0.00 +0.237 C ATOM 18 O LIG 1 1.721 0.517 1.620 0.00 0.00 -0.273 OA BRANCH 17 19 ATOM 19 C LIG 1 3.219 -1.100 0.556 0.00 0.00 +0.110 C BRANCH 19 20 ATOM 20 N LIG 1 4.043 -0.604 1.687 0.00 0.00 -0.301 N ATOM 21 H LIG 1 3.579 0.074 2.288 0.00 0.00 +0.150 HD ATOM 22 C LIG 1 5.302 -1.042 2.017 0.00 0.00 +0.216 C ATOM 23 O LIG 1 5.916 -1.881 1.367 0.00 0.00 -0.276 OA BRANCH 22 24 ATOM 24 C LIG 1 5.869 -0.378 3.270 0.00 0.00 +0.069 C ATOM 25 C LIG 1 5.085 -0.811 4.508 0.00 0.00 +0.017 C ATOM 26 C LIG 1 7.351 -0.706 3.441 0.00 0.00 +0.017 C ENDBRANCH 22 24 ENDBRANCH 19 20 BRANCH 19 27 ATOM 27 C LIG 1 3.945 -0.905 -0.798 0.00 0.00 +0.032 C ATOM 28 C LIG 1 4.434 0.519 -1.054 0.00 0.00 +0.006 C ENDBRANCH 19 27 BRANCH 19 29 ATOM 29 C LIG 1 2.815 -2.574 0.845 0.00 0.00 +0.032 C ATOM 30 C LIG 1 2.370 -3.424 -0.339 0.00 0.00 +0.006 C ENDBRANCH 19 29 ENDBRANCH 17 19 ENDBRANCH 1 15 BRANCH 1 31 ATOM 31 C LIG 1 -0.673 0.947 -1.703 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 -0.053 2.327 -1.940 0.00 0.00 +0.023 C BRANCH 32 33 ATOM 33 C LIG 1 -0.412 2.922 -3.302 0.00 0.00 +0.115 C BRANCH 33 34 ATOM 34 N LIG 1 -1.842 2.895 -3.584 0.00 0.00 -0.356 N ATOM 35 H LIG 1 -2.024 2.890 -4.582 0.00 0.00 +0.162 HD BRANCH 34 36 ATOM 36 C LIG 1 -2.731 3.669 -2.920 0.00 0.00 +0.188 C ATOM 37 N LIG 1 -2.493 4.340 -1.856 0.00 0.00 -0.269 NA ATOM 38 H LIG 1 -3.325 4.862 -1.581 0.00 0.00 +0.190 HD BRANCH 36 39 ATOM 39 N LIG 1 -3.939 3.635 -3.516 0.00 0.00 -0.370 N ATOM 40 H LIG 1 -4.700 3.997 -2.957 0.00 0.00 +0.159 HD ATOM 41 H LIG 1 -4.165 2.719 -3.888 0.00 0.00 +0.159 HD ENDBRANCH 36 39 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 16