REMARK Name = BDB031730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.507 2.731 -0.746 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.844 2.586 -1.979 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.552 2.048 -1.987 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.882 1.657 -0.836 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.381 1.163 -1.290 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.496 1.286 -2.615 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.531 1.815 0.402 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.682 1.786 -3.008 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.828 1.939 -3.998 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.826 2.355 0.425 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.573 -1.265 0.539 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.372 -0.046 -0.126 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.054 1.084 0.299 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.086 2.511 -0.171 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.900 3.312 -0.670 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.101 3.172 0.734 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.545 2.206 1.619 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.237 2.394 2.328 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.444 4.340 0.676 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.987 2.863 -1.627 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.944 0.970 1.376 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.169 -0.211 2.052 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.467 -1.341 1.623 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.978 -3.567 0.679 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.842 -2.307 0.034 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.326 0.708 -0.433 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -1.095 0.669 0.552 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.362 -0.223 -0.693 0.00 0.00 +0.172 A ATOM 29 C LIG 1 -3.456 -0.272 0.175 0.00 0.00 +0.200 A ATOM 30 C LIG 1 -4.398 -1.284 -0.035 0.00 0.00 +0.169 A ATOM 31 N LIG 1 -4.274 -2.139 -1.067 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 -3.220 -1.986 -1.885 0.00 0.00 +0.130 A ATOM 33 C LIG 1 -3.121 -2.896 -3.068 0.00 0.00 +0.088 C ATOM 34 N LIG 1 -2.263 -1.061 -1.738 0.00 0.00 -0.214 NA BRANCH 30 35 ATOM 35 N LIG 1 -5.493 -1.464 0.833 0.00 0.00 -0.309 N ATOM 36 C LIG 1 -6.058 -2.821 0.819 0.00 0.00 +0.129 C ATOM 37 C LIG 1 -7.094 -2.961 1.911 0.00 0.00 +0.185 C ATOM 38 S LIG 1 -8.486 -1.927 1.526 0.00 0.00 -0.028 S ATOM 39 O LIG 1 -9.418 -2.710 0.734 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -8.923 -1.287 2.752 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 -7.815 -0.671 0.468 0.00 0.00 +0.185 C ATOM 42 C LIG 1 -6.414 -0.319 0.919 0.00 0.00 +0.129 C ENDBRANCH 30 35 BRANCH 29 43 ATOM 43 O LIG 1 -3.568 0.556 1.269 0.00 0.00 -0.489 OA ATOM 44 C LIG 1 -3.693 1.932 0.897 0.00 0.00 +0.277 C ENDBRANCH 29 43 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6