REMARK Name = BDB039095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.582 -4.905 0.067 0.00 0.00 +0.403 C ATOM 2 N LIG 1 -5.295 -3.556 -0.042 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -3.904 -3.154 0.134 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -3.604 -1.731 -0.266 0.00 0.00 +0.001 A ATOM 5 C LIG 1 -4.618 -0.849 -0.705 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -4.308 0.462 -1.086 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -3.000 0.952 -1.022 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -2.002 0.081 -0.566 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.635 0.206 -0.372 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.163 -1.007 0.108 0.00 0.00 +0.114 A ATOM 11 N LIG 1 -1.154 -1.872 0.213 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 -6.038 -1.344 -0.819 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -2.288 -1.228 -0.196 0.00 0.00 +0.094 A ATOM 14 C LIG 1 -6.306 -2.518 0.118 0.00 0.00 +0.116 C ATOM 15 O LIG 1 -4.730 -5.783 0.150 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 1.248 -1.374 0.498 0.00 0.00 +0.058 C ATOM 17 C LIG 1 1.741 -0.640 1.741 0.00 0.00 +0.028 C ATOM 18 C LIG 1 3.197 -1.002 1.987 0.00 0.00 +0.111 C ATOM 19 N LIG 1 4.044 -0.512 0.883 0.00 0.00 -0.164 NA ATOM 20 C LIG 1 3.450 -0.449 -0.466 0.00 0.00 +0.111 C ATOM 21 C LIG 1 2.258 -1.382 -0.656 0.00 0.00 +0.028 C BRANCH 19 22 ATOM 22 S LIG 1 5.676 -0.867 1.008 0.00 0.00 +0.114 S ATOM 23 O LIG 1 5.945 -2.040 0.209 0.00 0.00 -0.138 OA ATOM 24 O LIG 1 6.091 -0.799 2.387 0.00 0.00 -0.138 OA BRANCH 22 25 ATOM 25 N LIG 1 6.375 0.398 0.208 0.00 0.00 -0.176 N ATOM 26 H LIG 1 7.225 0.108 -0.263 0.00 0.00 +0.178 HD ATOM 27 C LIG 1 6.227 1.744 0.576 0.00 0.00 +0.230 C ATOM 28 O LIG 1 5.332 2.170 1.292 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 7.277 2.648 -0.008 0.00 0.00 +0.111 C ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 31 ATOM 30 C LIG 1 -7.252 -6.543 0.173 0.00 0.00 +0.282 C ATOM 31 O LIG 1 -6.920 -5.158 0.070 0.00 0.00 -0.454 OA ENDBRANCH 1 31 BRANCH 9 32 ATOM 32 C LIG 1 0.154 1.408 -0.649 0.00 0.00 +0.090 C ATOM 33 C LIG 1 0.139 1.767 -2.140 0.00 0.00 +0.031 C BRANCH 32 34 ATOM 34 C LIG 1 -0.224 2.579 0.279 0.00 0.00 +0.060 C BRANCH 34 35 ATOM 35 C LIG 1 0.745 3.737 0.204 0.00 0.00 -0.045 A ATOM 36 C LIG 1 2.017 3.645 0.785 0.00 0.00 +0.004 A ATOM 37 C LIG 1 2.914 4.710 0.699 0.00 0.00 +0.000 A ATOM 38 C LIG 1 2.552 5.878 0.032 0.00 0.00 +0.000 A ATOM 39 C LIG 1 1.290 5.982 -0.549 0.00 0.00 +0.000 A ATOM 40 C LIG 1 0.390 4.918 -0.464 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 9 32 TORSDOF 7