REMARK Name = BDB058627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.409 -2.393 -0.134 0.00 0.00 +0.136 A ATOM 2 S LIG 1 1.776 -3.637 0.856 0.00 0.00 -0.061 S ATOM 3 C LIG 1 0.385 -2.675 1.173 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.507 -1.465 0.486 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.529 -0.516 0.594 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -1.651 -0.798 1.381 0.00 0.00 +0.026 A ATOM 7 C LIG 1 -1.744 -2.007 2.063 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -0.736 -2.971 1.969 0.00 0.00 +0.041 A ATOM 9 N LIG 1 1.667 -1.318 -0.253 0.00 0.00 -0.233 NA ENDROOT BRANCH 7 10 ATOM 10 N LIG 1 -2.912 -2.289 2.823 0.00 0.00 -0.216 N ATOM 11 H LIG 1 -2.787 -2.684 3.755 0.00 0.00 +0.174 HD BRANCH 10 12 ATOM 12 S LIG 1 -4.202 -3.051 2.033 0.00 0.00 +0.072 S ATOM 13 O LIG 1 -3.682 -3.967 1.041 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -5.092 -3.510 3.079 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 -5.004 -1.700 1.210 0.00 0.00 +0.109 A ATOM 16 C LIG 1 -5.807 -0.827 1.946 0.00 0.00 +0.029 A ATOM 17 C LIG 1 -6.442 0.235 1.297 0.00 0.00 +0.010 A ATOM 18 C LIG 1 -6.292 0.435 -0.088 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -5.489 -0.468 -0.807 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -4.850 -1.534 -0.167 0.00 0.00 +0.029 A BRANCH 18 21 ATOM 21 C LIG 1 -6.963 1.556 -0.767 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -6.803 2.877 -0.315 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -7.438 3.942 -0.959 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.247 3.704 -2.068 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -8.420 2.402 -2.532 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -7.783 1.339 -1.887 0.00 0.00 +0.008 A ENDBRANCH 18 21 ENDBRANCH 12 15 ENDBRANCH 10 12 ENDBRANCH 7 10 BRANCH 1 27 ATOM 27 S LIG 1 3.951 -2.554 -0.942 0.00 0.00 -0.084 S BRANCH 27 28 ATOM 28 C LIG 1 4.232 -0.847 -1.544 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 C LIG 1 5.279 -0.855 -2.649 0.00 0.00 +0.318 C ATOM 30 O LIG 1 6.070 -1.735 -2.947 0.00 0.00 -0.250 OA BRANCH 29 31 ATOM 31 O LIG 1 5.276 0.293 -3.366 0.00 0.00 -0.480 OA ATOM 32 H LIG 1 5.977 0.148 -4.037 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 4.577 0.182 -0.446 0.00 0.00 +0.026 C BRANCH 33 34 ATOM 34 C LIG 1 5.583 -0.215 0.646 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 7.010 -0.506 0.186 0.00 0.00 +0.000 C BRANCH 35 36 ATOM 36 C LIG 1 7.752 0.637 -0.516 0.00 0.00 -0.000 C BRANCH 36 38 ATOM 37 C LIG 1 7.045 2.954 0.299 0.00 0.00 +0.004 C ATOM 38 C LIG 1 8.076 1.838 0.378 0.00 0.00 -0.003 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 13