REMARK Name = BDB063798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.912 -2.484 -0.205 0.00 0.00 +0.052 A ATOM 2 C LIG 1 -0.982 -1.387 -1.067 0.00 0.00 +0.026 A ATOM 3 C LIG 1 0.154 -0.613 -1.311 0.00 0.00 +0.026 A ATOM 4 C LIG 1 1.370 -0.942 -0.707 0.00 0.00 +0.052 A ATOM 5 C LIG 1 1.438 -2.033 0.164 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.300 -2.805 0.407 0.00 0.00 +0.026 A ENDROOT BRANCH 1 7 ATOM 7 N LIG 1 -2.089 -3.211 0.146 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 -2.810 -2.919 1.657 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -4.095 -3.590 1.669 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -1.830 -3.201 2.687 0.00 0.00 -0.150 OA BRANCH 8 14 ATOM 11 C LIG 1 -3.538 1.601 1.837 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.584 0.731 1.511 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -4.376 -0.650 1.452 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -3.104 -1.162 1.702 0.00 0.00 +0.109 A ATOM 15 C LIG 1 -2.063 -0.303 2.074 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -2.277 1.077 2.125 0.00 0.00 +0.047 A BRANCH 11 18 ATOM 17 C LIG 1 -2.841 3.851 2.152 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -3.878 2.925 1.846 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 8 14 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 -2.893 -3.866 -0.902 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 C LIG 1 -4.129 -3.137 -1.355 0.00 0.00 +0.324 C ATOM 21 O LIG 1 -4.337 -1.935 -1.309 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -5.037 -3.956 -1.927 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 -5.788 -3.369 -2.158 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 N LIG 1 2.492 -0.050 -0.911 0.00 0.00 -0.192 N BRANCH 24 25 ATOM 25 S LIG 1 2.666 1.051 0.428 0.00 0.00 +0.077 S ATOM 26 O LIG 1 3.294 0.321 1.508 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 1.405 1.737 0.616 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 3.808 2.241 -0.176 0.00 0.00 +0.127 A ATOM 29 C LIG 1 5.071 2.329 0.382 0.00 0.00 +0.139 A ATOM 30 N LIG 1 6.000 3.218 -0.040 0.00 0.00 -0.261 NA ATOM 31 C LIG 1 5.641 4.052 -1.042 0.00 0.00 +0.111 A ATOM 32 C LIG 1 4.389 4.048 -1.638 0.00 0.00 +0.022 A ATOM 33 C LIG 1 3.447 3.127 -1.189 0.00 0.00 +0.032 A ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 3.779 -0.733 -1.311 0.00 0.00 +0.251 C BRANCH 34 35 ATOM 35 C LIG 1 4.253 -0.147 -2.629 0.00 0.00 +0.324 C ATOM 36 O LIG 1 5.381 -0.285 -3.075 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 3.279 0.518 -3.300 0.00 0.00 -0.479 OA ATOM 38 H LIG 1 2.452 0.494 -2.772 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 4 24 TORSDOF 13