REMARK Name = BDB033903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.336 -0.458 -0.936 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.424 0.333 -0.627 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -1.731 0.980 -1.345 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.095 -1.519 -0.357 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 0.539 0.041 -2.111 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 C LIG 1 -0.208 -0.094 -3.464 0.00 0.00 +0.023 C ATOM 7 C LIG 1 0.553 0.529 -4.646 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.542 -0.422 -5.312 0.00 0.00 +0.160 C ATOM 9 O LIG 1 0.919 -1.659 -5.648 0.00 0.00 -0.380 OA ATOM 10 C LIG 1 0.433 -2.341 -4.498 0.00 0.00 +0.160 C ATOM 11 C LIG 1 -0.653 -1.526 -3.814 0.00 0.00 +0.034 C ENDBRANCH 5 6 BRANCH 5 13 ATOM 12 C LIG 1 3.014 -0.085 -2.086 0.00 0.00 +0.234 C ATOM 13 N LIG 1 1.788 -0.711 -2.041 0.00 0.00 -0.302 N ATOM 14 H LIG 1 1.712 -1.595 -1.545 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.144 1.097 -2.410 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 4.232 -0.990 -1.804 0.00 0.00 +0.165 C BRANCH 16 18 ATOM 17 C LIG 1 6.666 -0.788 -2.284 0.00 0.00 +0.213 C ATOM 18 N LIG 1 5.437 -0.211 -2.092 0.00 0.00 -0.304 N ATOM 19 H LIG 1 5.307 0.789 -2.229 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 6.848 -1.998 -2.213 0.00 0.00 -0.276 OA BRANCH 17 22 ATOM 21 C LIG 1 9.121 -0.424 -2.722 0.00 0.00 +0.013 C ATOM 22 C LIG 1 7.755 0.223 -2.577 0.00 0.00 +0.092 C ENDBRANCH 17 22 ENDBRANCH 16 18 BRANCH 16 23 ATOM 23 C LIG 1 4.227 -1.595 -0.394 0.00 0.00 +0.094 C BRANCH 23 24 ATOM 24 C LIG 1 4.307 -0.551 0.677 0.00 0.00 +0.082 A ATOM 25 S LIG 1 5.769 -0.302 1.544 0.00 0.00 -0.072 S ATOM 26 C LIG 1 5.019 0.955 2.449 0.00 0.00 +0.039 A ATOM 27 C LIG 1 3.697 1.092 2.024 0.00 0.00 +0.078 A ATOM 28 C LIG 1 2.891 2.073 2.632 0.00 0.00 +0.029 A ATOM 29 C LIG 1 3.419 2.886 3.641 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.748 2.746 4.050 0.00 0.00 -0.049 A ATOM 31 C LIG 1 5.296 3.606 5.153 0.00 0.00 +0.044 C ATOM 32 C LIG 1 5.561 1.763 3.463 0.00 0.00 +0.020 A ATOM 33 N LIG 1 3.300 0.221 1.022 0.00 0.00 -0.244 NA ENDBRANCH 23 24 ENDBRANCH 16 23 ENDBRANCH 12 16 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 34 ATOM 34 C LIG 1 -2.488 -0.217 0.206 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 C LIG 1 -3.395 -1.036 -0.738 0.00 0.00 +0.234 C ATOM 36 N LIG 1 -4.023 -2.106 -0.145 0.00 0.00 -0.307 N ATOM 37 H LIG 1 -3.901 -2.280 0.845 0.00 0.00 +0.149 HD ATOM 38 O LIG 1 -3.564 -0.726 -1.917 0.00 0.00 -0.274 OA BRANCH 36 39 ATOM 39 C LIG 1 -4.935 -2.969 -0.879 0.00 0.00 +0.110 C ATOM 40 C LIG 1 -4.951 -4.366 -0.306 0.00 0.00 +0.014 A ATOM 41 C LIG 1 -6.162 -5.045 -0.125 0.00 0.00 +0.125 A ATOM 42 C LIG 1 -6.181 -6.328 0.422 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -4.988 -6.967 0.754 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -3.773 -6.321 0.539 0.00 0.00 +0.001 A ATOM 45 O LIG 1 -7.383 -4.511 -0.438 0.00 0.00 -0.492 OA ATOM 46 C LIG 1 -7.325 -3.408 -1.346 0.00 0.00 +0.231 C ATOM 47 C LIG 1 -3.752 -5.030 0.009 0.00 0.00 +0.009 A ATOM 48 C LIG 1 -6.337 -2.361 -0.876 0.00 0.00 +0.068 C ENDBRANCH 36 39 ENDBRANCH 34 35 BRANCH 34 49 ATOM 49 C LIG 1 -3.333 0.875 0.880 0.00 0.00 +0.035 C BRANCH 49 50 ATOM 50 C LIG 1 -2.696 1.484 2.149 0.00 0.00 -0.009 C ATOM 51 C LIG 1 -3.692 2.425 2.860 0.00 0.00 +0.004 C ATOM 52 C LIG 1 -3.523 3.880 2.429 0.00 0.00 +0.005 C ATOM 53 C LIG 1 -2.118 4.429 2.753 0.00 0.00 +0.003 C ATOM 54 C LIG 1 -1.073 3.299 2.858 0.00 0.00 +0.005 C ATOM 55 C LIG 1 -1.359 2.187 1.855 0.00 0.00 +0.004 C BRANCH 53 56 ATOM 56 C LIG 1 -2.075 5.287 4.032 0.00 0.00 +0.081 C BRANCH 56 57 ATOM 57 N LIG 1 -2.806 6.540 3.883 0.00 0.00 -0.330 NA ATOM 58 H LIG 1 -3.801 6.360 3.763 0.00 0.00 +0.118 HD ATOM 59 H LIG 1 -2.721 7.084 4.741 0.00 0.00 +0.118 HD ENDBRANCH 56 57 ENDBRANCH 53 56 ENDBRANCH 49 50 ENDBRANCH 34 49 ENDBRANCH 2 34 TORSDOF 15