REMARK Name = BDB033886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.027 2.868 -2.510 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.833 2.704 -1.396 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.362 2.845 -0.509 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 1.393 2.540 -3.636 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.734 1.555 -1.367 0.00 0.00 +0.159 C BRANCH 5 6 ATOM 6 C LIG 1 1.927 0.443 -0.658 0.00 0.00 +0.234 C ATOM 7 N LIG 1 2.469 -0.814 -0.715 0.00 0.00 -0.303 N ATOM 8 H LIG 1 3.306 -0.989 -1.254 0.00 0.00 +0.150 HD ATOM 9 O LIG 1 0.878 0.707 -0.062 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 1.903 -1.927 0.030 0.00 0.00 +0.134 C BRANCH 10 11 ATOM 11 C LIG 1 2.445 -1.989 1.457 0.00 0.00 -0.023 A ATOM 12 C LIG 1 3.747 -1.573 1.790 0.00 0.00 +0.006 A ATOM 13 C LIG 1 4.202 -1.634 3.109 0.00 0.00 +0.000 A ATOM 14 C LIG 1 3.369 -2.122 4.113 0.00 0.00 +0.000 A ATOM 15 C LIG 1 2.081 -2.550 3.800 0.00 0.00 +0.000 A ATOM 16 C LIG 1 1.622 -2.486 2.482 0.00 0.00 +0.006 A ENDBRANCH 10 11 BRANCH 10 17 ATOM 17 C LIG 1 2.074 -3.208 -0.772 0.00 0.00 -0.023 A ATOM 18 C LIG 1 1.016 -3.654 -1.585 0.00 0.00 +0.006 A ATOM 19 C LIG 1 1.148 -4.800 -2.370 0.00 0.00 +0.000 A ATOM 20 C LIG 1 2.343 -5.514 -2.363 0.00 0.00 +0.000 A ATOM 21 C LIG 1 3.406 -5.082 -1.574 0.00 0.00 +0.000 A ATOM 22 C LIG 1 3.274 -3.938 -0.783 0.00 0.00 +0.006 A ENDBRANCH 10 17 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 4.052 1.855 -0.645 0.00 0.00 +0.032 C BRANCH 23 24 ATOM 24 C LIG 1 3.893 2.238 0.833 0.00 0.00 +0.003 C BRANCH 24 25 ATOM 25 C LIG 1 5.255 2.362 1.522 0.00 0.00 +0.015 C BRANCH 25 26 ATOM 26 C LIG 1 5.092 2.618 3.019 0.00 0.00 +0.077 C BRANCH 26 27 ATOM 27 N LIG 1 6.399 2.703 3.658 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 6.920 3.492 3.282 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 6.275 2.895 4.652 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.400 3.382 -2.222 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 -0.444 4.764 -1.546 0.00 0.00 +0.018 C ATOM 32 C LIG 1 -0.161 4.833 -0.041 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -0.829 6.125 0.444 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -1.687 6.628 -0.711 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -1.817 5.435 -1.645 0.00 0.00 +0.006 C ENDBRANCH 30 31 BRANCH 30 37 ATOM 36 C LIG 1 -2.379 1.923 -1.863 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -1.111 2.325 -1.492 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -0.582 1.762 -0.826 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -3.035 2.553 -2.695 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -2.945 0.696 -1.106 0.00 0.00 +0.165 C BRANCH 40 42 ATOM 41 C LIG 1 -4.834 0.021 -2.605 0.00 0.00 +0.213 C ATOM 42 N LIG 1 -4.378 0.551 -1.416 0.00 0.00 -0.304 N ATOM 43 H LIG 1 -4.991 1.218 -0.969 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 -4.121 -0.554 -3.418 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 45 C LIG 1 -6.812 -0.337 -4.122 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -6.331 0.172 -2.775 0.00 0.00 +0.092 C ENDBRANCH 41 46 ENDBRANCH 40 42 BRANCH 40 47 ATOM 47 C LIG 1 -2.096 -0.569 -1.310 0.00 0.00 +0.094 C BRANCH 47 48 ATOM 48 C LIG 1 -2.482 -1.645 -0.340 0.00 0.00 +0.082 A ATOM 49 S LIG 1 -3.249 -3.081 -0.878 0.00 0.00 -0.072 S ATOM 50 C LIG 1 -3.311 -3.661 0.742 0.00 0.00 +0.039 A ATOM 51 C LIG 1 -2.733 -2.712 1.584 0.00 0.00 +0.078 A ATOM 52 C LIG 1 -2.677 -2.978 2.968 0.00 0.00 +0.029 A ATOM 53 C LIG 1 -3.191 -4.181 3.467 0.00 0.00 +0.005 A ATOM 54 C LIG 1 -3.763 -5.126 2.612 0.00 0.00 -0.049 A ATOM 55 C LIG 1 -4.350 -6.391 3.172 0.00 0.00 +0.044 C ATOM 56 C LIG 1 -3.836 -4.870 1.233 0.00 0.00 +0.020 A ATOM 57 N LIG 1 -2.262 -1.569 0.957 0.00 0.00 -0.244 NA ENDBRANCH 47 48 ENDBRANCH 40 47 ENDBRANCH 36 40 ENDBRANCH 30 37 ENDBRANCH 1 30 TORSDOF 18