REMARK Name = BDB043325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.695 -2.380 1.508 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.439 -1.621 0.547 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -1.689 -2.613 0.533 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.285 -1.236 1.183 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.044 -0.068 1.493 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.513 -0.697 0.176 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.059 0.183 -1.016 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.049 1.285 -1.462 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.305 2.353 -0.385 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -2.105 3.268 -0.155 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.633 3.918 -1.451 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.365 2.888 -2.542 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.563 1.964 -2.758 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.812 -1.490 -0.156 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.676 -2.879 0.216 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.582 -3.246 0.159 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.083 -0.926 0.524 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -6.197 -1.662 -0.012 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.365 -1.326 -0.910 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.095 -1.124 2.052 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -7.560 -0.472 2.383 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.115 -0.267 2.834 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -5.754 1.220 2.805 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.051 -1.845 1.316 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.312 -1.074 1.916 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.611 -1.865 0.059 0.00 0.00 +0.218 C ATOM 27 O LIG 1 2.150 -2.484 -0.888 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.815 -1.004 -0.095 0.00 0.00 +0.091 C ATOM 29 C LIG 1 3.836 0.030 -1.209 0.00 0.00 +0.091 C ATOM 30 C LIG 1 4.734 -1.198 -1.280 0.00 0.00 +0.018 C BRANCH 29 31 ATOM 31 C LIG 1 4.332 1.406 -0.940 0.00 0.00 +0.220 C ATOM 32 N LIG 1 3.477 2.274 -0.279 0.00 0.00 -0.297 N ATOM 33 C LIG 1 2.121 1.948 0.168 0.00 0.00 +0.136 C ATOM 34 C LIG 1 1.649 2.930 1.244 0.00 0.00 +0.179 C ATOM 35 O LIG 1 1.645 4.297 0.805 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 2.650 4.596 -0.174 0.00 0.00 +0.179 C ATOM 37 C LIG 1 3.871 3.674 -0.109 0.00 0.00 +0.136 C ATOM 38 O LIG 1 5.442 1.745 -1.333 0.00 0.00 -0.275 OA ENDBRANCH 29 31 BRANCH 30 39 ATOM 39 C LIG 1 6.215 -1.207 -1.039 0.00 0.00 +0.040 C BRANCH 39 40 ATOM 40 C LIG 1 6.971 -1.418 -2.330 0.00 0.00 -0.047 A ATOM 41 C LIG 1 7.221 -2.715 -2.801 0.00 0.00 +0.003 A ATOM 42 C LIG 1 7.904 -2.915 -4.003 0.00 0.00 +0.000 A ATOM 43 C LIG 1 8.341 -1.821 -4.747 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.092 -0.527 -4.292 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.409 -0.327 -3.091 0.00 0.00 +0.003 A ENDBRANCH 39 40 ENDBRANCH 30 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 46 ATOM 46 C LIG 1 0.488 -2.836 2.955 0.00 0.00 +0.087 C BRANCH 46 47 ATOM 47 C LIG 1 -0.847 -3.467 3.194 0.00 0.00 +0.051 A ATOM 48 N LIG 1 -1.302 -4.412 2.291 0.00 0.00 -0.252 NA ATOM 49 C LIG 1 -2.490 -4.841 2.658 0.00 0.00 +0.156 A ATOM 50 S LIG 1 -3.129 -4.154 4.091 0.00 0.00 -0.084 S ATOM 51 C LIG 1 -1.711 -3.201 4.240 0.00 0.00 +0.070 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 17