REMARK Name = BDB050240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.431 -0.889 -0.773 0.00 0.00 +0.226 A ATOM 2 N LIG 1 -4.223 -0.054 -0.103 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 -4.095 1.248 -0.349 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -3.224 1.724 -1.227 0.00 0.00 -0.188 NA ATOM 5 C LIG 1 -2.472 0.821 -1.843 0.00 0.00 +0.199 A ATOM 6 N LIG 1 -2.543 -0.488 -1.663 0.00 0.00 -0.188 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -4.941 2.144 0.313 0.00 0.00 -0.297 N ATOM 8 C LIG 1 -5.468 1.645 1.593 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -6.481 2.643 2.198 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.924 4.005 2.340 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.926 4.918 2.885 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.463 4.472 1.014 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.425 3.523 0.372 0.00 0.00 +0.123 C ENDBRANCH 3 7 BRANCH 1 14 ATOM 14 N LIG 1 -3.609 -2.236 -0.465 0.00 0.00 -0.267 N ATOM 15 H LIG 1 -4.356 -2.305 0.210 0.00 0.00 +0.157 HD BRANCH 14 21 ATOM 16 C LIG 1 -2.458 -6.990 -1.132 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -2.554 -5.516 -1.148 0.00 0.00 +0.035 A ATOM 18 N LIG 1 -1.748 -4.734 -1.925 0.00 0.00 -0.280 N ATOM 19 H LIG 1 -1.020 -5.027 -2.568 0.00 0.00 +0.189 HD ATOM 20 N LIG 1 -1.978 -3.423 -1.791 0.00 0.00 -0.158 NA ATOM 21 C LIG 1 -2.988 -3.338 -0.922 0.00 0.00 +0.147 A ATOM 22 C LIG 1 -3.375 -4.632 -0.484 0.00 0.00 +0.068 A ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 5 23 ATOM 23 S LIG 1 -1.296 1.429 -3.031 0.00 0.00 -0.050 S BRANCH 23 24 ATOM 24 C LIG 1 0.238 0.979 -2.244 0.00 0.00 +0.016 A ATOM 25 C LIG 1 0.619 -0.357 -2.099 0.00 0.00 +0.017 A ATOM 26 C LIG 1 1.834 -0.684 -1.489 0.00 0.00 +0.024 A ATOM 27 C LIG 1 2.695 0.317 -1.022 0.00 0.00 +0.033 A ATOM 28 C LIG 1 2.318 1.651 -1.180 0.00 0.00 +0.024 A ATOM 29 C LIG 1 1.099 1.979 -1.788 0.00 0.00 +0.017 A BRANCH 27 30 ATOM 30 N LIG 1 3.901 -0.101 -0.425 0.00 0.00 -0.285 N ATOM 31 H LIG 1 4.044 -1.101 -0.383 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 4.893 0.694 0.132 0.00 0.00 +0.220 C ATOM 33 O LIG 1 4.864 1.915 0.229 0.00 0.00 -0.275 OA BRANCH 32 34 ATOM 34 C LIG 1 6.079 -0.137 0.642 0.00 0.00 +0.075 C ATOM 35 C LIG 1 7.036 0.693 1.519 0.00 0.00 +0.013 C ATOM 36 C LIG 1 8.471 0.159 1.545 0.00 0.00 +0.001 C ATOM 37 C LIG 1 8.525 -1.344 1.315 0.00 0.00 +0.000 C ATOM 38 C LIG 1 7.936 -1.729 -0.042 0.00 0.00 +0.001 C ATOM 39 C LIG 1 6.838 -0.779 -0.526 0.00 0.00 +0.013 C ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 5 23 TORSDOF 7