REMARK Name = BDB044848 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.812 -1.102 0.161 0.00 0.00 +0.163 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.325 -0.697 0.114 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.541 -1.704 -0.259 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.146 -2.562 -0.623 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.084 0.416 0.446 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.975 -1.460 -0.466 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.576 -2.672 -1.218 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.976 -2.453 -1.823 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.956 -1.385 -2.936 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.047 -1.571 -3.995 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.288 -2.234 -3.418 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.978 -3.624 -2.861 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.538 -3.776 -2.361 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.766 -1.159 0.861 0.00 0.00 +0.137 C BRANCH 14 15 ATOM 15 O LIG 1 -1.891 -0.973 1.975 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -1.305 -0.220 1.744 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.643 0.094 0.719 0.00 0.00 +0.066 C BRANCH 17 18 ATOM 18 C LIG 1 -4.700 0.278 1.829 0.00 0.00 +0.140 C BRANCH 18 19 ATOM 19 C LIG 1 -4.162 0.551 3.267 0.00 0.00 +0.132 C ATOM 20 S LIG 1 -5.476 0.399 4.544 0.00 0.00 -0.144 S ATOM 21 C LIG 1 -5.690 2.108 5.118 0.00 0.00 +0.071 C ATOM 22 C LIG 1 -5.695 3.120 3.992 0.00 0.00 +0.021 C ATOM 23 C LIG 1 -4.328 3.380 3.377 0.00 0.00 +0.071 C ATOM 24 S LIG 1 -3.111 2.034 3.455 0.00 0.00 -0.144 S ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 O LIG 1 -5.593 1.312 1.379 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -5.047 2.055 1.073 0.00 0.00 +0.210 HD ENDBRANCH 18 25 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 N LIG 1 2.642 0.102 0.224 0.00 0.00 -0.302 N ATOM 28 H LIG 1 2.594 0.637 1.086 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 2.942 0.798 -0.926 0.00 0.00 +0.233 C ATOM 30 O LIG 1 2.610 0.403 -2.046 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 3.756 2.089 -0.726 0.00 0.00 +0.167 C BRANCH 31 32 ATOM 32 N LIG 1 4.346 2.428 -2.051 0.00 0.00 -0.168 NA ATOM 33 H LIG 1 3.798 2.062 -2.833 0.00 0.00 +0.150 HD BRANCH 32 34 ATOM 34 S LIG 1 5.975 2.151 -2.235 0.00 0.00 +0.098 S ATOM 35 O LIG 1 6.314 2.399 -3.613 0.00 0.00 -0.141 OA ATOM 36 O LIG 1 6.654 2.806 -1.142 0.00 0.00 -0.141 OA BRANCH 34 37 ATOM 37 N LIG 1 6.033 0.488 -1.970 0.00 0.00 -0.162 NA ATOM 38 C LIG 1 7.381 0.010 -1.517 0.00 0.00 +0.138 C ATOM 39 C LIG 1 7.518 -1.499 -1.730 0.00 0.00 +0.177 C ATOM 40 O LIG 1 7.444 -1.876 -3.113 0.00 0.00 -0.377 OA ATOM 41 C LIG 1 6.599 -1.012 -3.890 0.00 0.00 +0.177 C ATOM 42 C LIG 1 5.476 -0.373 -3.069 0.00 0.00 +0.138 C ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 43 ATOM 43 C LIG 1 2.871 3.257 -0.267 0.00 0.00 +0.065 C BRANCH 43 44 ATOM 44 C LIG 1 2.635 3.275 1.226 0.00 0.00 -0.045 A ATOM 45 C LIG 1 3.695 3.527 2.110 0.00 0.00 +0.004 A ATOM 46 C LIG 1 3.484 3.518 3.489 0.00 0.00 +0.000 A ATOM 47 C LIG 1 2.212 3.264 3.999 0.00 0.00 +0.000 A ATOM 48 C LIG 1 1.150 3.026 3.130 0.00 0.00 +0.000 A ATOM 49 C LIG 1 1.358 3.038 1.750 0.00 0.00 +0.004 A ENDBRANCH 43 44 ENDBRANCH 31 43 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 50 ATOM 50 C LIG 1 2.058 -2.019 1.371 0.00 0.00 +0.058 C BRANCH 50 52 ATOM 51 C LIG 1 3.702 -3.923 1.341 0.00 0.00 +0.004 C ATOM 52 C LIG 1 3.445 -2.609 1.370 0.00 0.00 -0.032 C ENDBRANCH 50 52 ENDBRANCH 1 50 TORSDOF 19