REMARK Name = BDB030705 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.654 -0.360 -0.952 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -3.246 -1.553 -1.426 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -2.396 -2.603 -1.817 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.005 -2.500 -1.715 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -0.430 -1.338 -1.195 0.00 0.00 +0.069 A ATOM 6 C LIG 1 -1.260 -0.277 -0.804 0.00 0.00 +0.053 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.638 -1.738 -1.374 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -5.087 -2.545 -0.226 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -6.634 -2.535 -0.141 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -7.347 -2.915 -1.383 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -7.239 -4.346 -1.652 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.809 -2.106 -2.506 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -5.267 -2.126 -2.651 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 0.976 -1.216 -1.056 0.00 0.00 -0.219 N ATOM 15 N LIG 1 1.553 -0.089 -0.570 0.00 0.00 -0.060 NA ATOM 16 N LIG 1 2.866 -0.263 -0.552 0.00 0.00 -0.124 NA ATOM 17 C LIG 1 3.146 -1.519 -1.021 0.00 0.00 +0.167 A ATOM 18 C LIG 1 1.953 -2.134 -1.349 0.00 0.00 +0.149 A BRANCH 17 19 ATOM 19 C LIG 1 4.470 -2.117 -1.150 0.00 0.00 +0.266 C ATOM 20 N LIG 1 5.598 -1.398 -0.836 0.00 0.00 -0.310 N ATOM 21 H LIG 1 6.446 -1.908 -1.053 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.615 -3.277 -1.540 0.00 0.00 -0.268 OA BRANCH 20 23 ATOM 23 C LIG 1 5.707 0.011 -0.504 0.00 0.00 +0.106 C BRANCH 23 24 ATOM 24 C LIG 1 7.150 0.433 -0.234 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 7.669 -0.115 1.103 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 N LIG 1 9.105 0.147 1.302 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 9.395 1.583 1.508 0.00 0.00 +0.112 C ATOM 28 C LIG 1 10.886 1.819 1.804 0.00 0.00 +0.175 C ATOM 29 O LIG 1 11.309 1.084 2.959 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 11.083 -0.316 2.753 0.00 0.00 +0.175 C ATOM 31 C LIG 1 9.598 -0.601 2.482 0.00 0.00 +0.112 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 17 19 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -4.540 1.262 -1.133 0.00 0.00 +0.255 C ATOM 33 N LIG 1 -3.391 0.774 -0.538 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -2.932 1.392 0.122 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -4.988 0.927 -2.226 0.00 0.00 -0.270 OA BRANCH 32 37 ATOM 36 C LIG 1 -4.819 3.026 0.711 0.00 0.00 +0.231 A ATOM 37 C LIG 1 -5.247 2.353 -0.418 0.00 0.00 +0.116 A ATOM 38 C LIG 1 -6.471 2.772 -0.895 0.00 0.00 +0.132 A ATOM 39 N LIG 1 -7.215 3.747 -0.326 0.00 0.00 -0.229 NA ATOM 40 C LIG 1 -6.707 4.327 0.770 0.00 0.00 +0.191 A ATOM 41 N LIG 1 -5.525 4.008 1.315 0.00 0.00 -0.187 NA BRANCH 36 43 ATOM 42 C LIG 1 -3.261 3.422 2.434 0.00 0.00 +0.279 C ATOM 43 O LIG 1 -3.587 2.697 1.248 0.00 0.00 -0.479 OA ENDBRANCH 36 43 BRANCH 40 44 ATOM 44 S LIG 1 -7.677 5.616 1.507 0.00 0.00 -0.089 S ATOM 45 C LIG 1 -6.915 5.696 3.143 0.00 0.00 +0.093 C ENDBRANCH 40 44 ENDBRANCH 32 37 ENDBRANCH 1 33 TORSDOF 11