REMARK Name = BDB060214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.635 1.383 -0.970 0.00 0.00 -0.313 N ATOM 2 C LIG 1 1.885 0.946 0.129 0.00 0.00 +0.036 A ATOM 3 C LIG 1 2.312 0.829 1.443 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.445 0.294 2.392 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.165 -0.129 2.019 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.293 -0.003 0.699 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.587 0.531 -0.239 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.454 0.713 -1.720 0.00 0.00 +0.058 C ATOM 9 C LIG 1 1.649 1.630 -2.023 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 3.819 2.265 -0.869 0.00 0.00 +0.213 C BRANCH 10 13 ATOM 11 C LIG 1 6.334 -0.616 -0.313 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.156 0.081 -0.590 0.00 0.00 +0.051 A ATOM 13 C LIG 1 5.102 1.491 -0.530 0.00 0.00 -0.013 A ATOM 14 C LIG 1 6.292 2.180 -0.236 0.00 0.00 +0.006 A ATOM 15 C LIG 1 7.474 1.490 0.030 0.00 0.00 +0.004 A ATOM 16 C LIG 1 7.491 0.098 -0.005 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 5.321 -2.748 -0.599 0.00 0.00 +0.277 C ATOM 18 O LIG 1 6.484 -1.976 -0.318 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 3.545 3.496 0.027 0.00 0.00 +0.330 C ATOM 20 O LIG 1 4.041 3.770 1.110 0.00 0.00 -0.249 OA BRANCH 19 21 ATOM 21 O LIG 1 2.640 4.352 -0.512 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 2.526 5.032 0.184 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 23 ATOM 23 N LIG 1 -1.579 -0.593 0.409 0.00 0.00 -0.192 N BRANCH 23 24 ATOM 24 S LIG 1 -2.686 0.257 -0.548 0.00 0.00 +0.076 S ATOM 25 O LIG 1 -2.550 -0.358 -1.859 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -2.531 1.683 -0.379 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -4.289 -0.191 0.150 0.00 0.00 +0.115 A ATOM 28 C LIG 1 -5.317 -0.713 -0.673 0.00 0.00 -0.023 A ATOM 29 C LIG 1 -5.228 -0.848 -2.170 0.00 0.00 +0.046 C ATOM 30 C LIG 1 -6.519 -1.138 -0.073 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -6.734 -1.020 1.300 0.00 0.00 -0.050 A ATOM 32 C LIG 1 -8.010 -1.518 1.916 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -5.728 -0.471 2.094 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -4.511 -0.027 1.540 0.00 0.00 -0.023 A ATOM 35 C LIG 1 -3.514 0.561 2.503 0.00 0.00 +0.046 C ENDBRANCH 24 27 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 -1.622 -2.077 0.329 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C LIG 1 -0.730 -2.738 -0.697 0.00 0.00 +0.324 C ATOM 38 O LIG 1 0.067 -3.624 -0.416 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -0.909 -2.335 -1.974 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 -1.568 -1.607 -2.087 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 23 36 ENDBRANCH 6 23 TORSDOF 11