REMARK Name = BDB031875 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.427 1.406 0.211 0.00 0.00 +0.154 A ATOM 2 C LIG 1 -0.160 1.366 0.877 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.383 2.632 0.704 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.635 3.007 1.205 0.00 0.00 +0.031 A ATOM 5 C LIG 1 2.392 2.054 1.913 0.00 0.00 -0.041 A ATOM 6 C LIG 1 1.838 0.776 2.109 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -0.554 3.320 -0.013 0.00 0.00 -0.275 N ATOM 8 H LIG 1 -0.505 4.280 -0.333 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 0.582 0.414 1.600 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.655 2.619 -0.303 0.00 0.00 -0.157 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 3.748 2.398 2.485 0.00 0.00 +0.040 C ATOM 12 C LIG 1 5.019 1.719 2.017 0.00 0.00 +0.081 C ATOM 13 C LIG 1 5.115 0.654 0.961 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.103 -0.257 1.362 0.00 0.00 +0.038 A ATOM 15 C LIG 1 6.458 -1.365 0.623 0.00 0.00 +0.027 A ATOM 16 C LIG 1 5.791 -1.570 -0.589 0.00 0.00 +0.047 A ATOM 17 C LIG 1 4.802 -0.671 -1.027 0.00 0.00 +0.120 A ATOM 18 N LIG 1 6.647 0.150 2.582 0.00 0.00 -0.284 N ATOM 19 H LIG 1 7.385 -0.319 3.083 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 4.469 0.447 -0.248 0.00 0.00 +0.052 A ATOM 21 C LIG 1 6.067 1.324 3.032 0.00 0.00 +0.228 C ATOM 22 O LIG 1 6.333 1.940 4.050 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 4.771 3.158 1.665 0.00 0.00 +0.031 C BRANCH 17 24 ATOM 24 O LIG 1 4.095 -0.772 -2.195 0.00 0.00 -0.495 OA ATOM 25 C LIG 1 4.359 -1.900 -3.018 0.00 0.00 +0.277 C ENDBRANCH 17 24 ENDBRANCH 5 11 BRANCH 1 26 ATOM 26 N LIG 1 -2.248 0.332 0.185 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -1.941 -0.530 0.619 0.00 0.00 +0.155 HD BRANCH 26 29 ATOM 28 C LIG 1 -4.175 -1.048 -0.293 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -3.369 0.063 -0.637 0.00 0.00 +0.166 A ATOM 30 N LIG 1 -3.676 0.864 -1.686 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -4.778 0.584 -2.412 0.00 0.00 +0.140 A ATOM 32 C LIG 1 -5.622 -0.465 -2.114 0.00 0.00 +0.109 A ATOM 33 C LIG 1 -5.315 -1.312 -1.052 0.00 0.00 +0.077 A BRANCH 32 34 ATOM 34 S LIG 1 -7.050 -0.722 -3.107 0.00 0.00 -0.004 S ATOM 35 O LIG 1 -7.606 -2.012 -2.746 0.00 0.00 -0.170 OA ATOM 36 O LIG 1 -6.682 -0.429 -4.478 0.00 0.00 -0.170 OA ATOM 37 C LIG 1 -8.179 0.529 -2.551 0.00 0.00 +0.200 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -3.735 -1.804 0.766 0.00 0.00 -0.489 OA BRANCH 38 40 ATOM 39 C LIG 1 -4.325 -4.150 0.631 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -4.591 -2.814 1.300 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7