REMARK Name = BDB052717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.543 -0.891 1.418 0.00 0.00 +0.077 A ATOM 2 S LIG 1 2.714 -0.137 2.804 0.00 0.00 -0.079 S ATOM 3 C LIG 1 1.389 0.076 1.683 0.00 0.00 +0.079 A ATOM 4 C LIG 1 1.493 -0.365 0.362 0.00 0.00 +0.102 A ATOM 5 N LIG 1 0.492 -0.203 -0.485 0.00 0.00 -0.172 NA ATOM 6 N LIG 1 -0.413 0.434 0.344 0.00 0.00 -0.262 N ATOM 7 H LIG 1 -1.305 0.728 -0.041 0.00 0.00 +0.190 HD ATOM 8 C LIG 1 0.117 0.583 1.630 0.00 0.00 +0.135 A ATOM 9 C LIG 1 2.778 -0.943 0.231 0.00 0.00 +0.051 A ENDROOT BRANCH 1 12 ATOM 10 N LIG 1 5.636 -1.619 0.504 0.00 0.00 -0.304 N ATOM 11 H LIG 1 5.299 -1.219 -0.359 0.00 0.00 +0.150 HD ATOM 12 C LIG 1 4.903 -1.379 1.652 0.00 0.00 +0.251 C ATOM 13 O LIG 1 5.382 -1.560 2.769 0.00 0.00 -0.270 OA BRANCH 10 15 ATOM 14 C LIG 1 7.402 -3.010 -0.450 0.00 0.00 +0.033 C ATOM 15 C LIG 1 7.060 -1.911 0.559 0.00 0.00 +0.100 C BRANCH 15 16 ATOM 16 C LIG 1 7.843 -0.623 0.363 0.00 0.00 -0.027 A ATOM 17 C LIG 1 8.207 0.130 1.493 0.00 0.00 +0.005 A ATOM 18 C LIG 1 8.900 1.335 1.359 0.00 0.00 +0.000 A ATOM 19 C LIG 1 9.233 1.810 0.094 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.866 1.085 -1.037 0.00 0.00 +0.000 A ATOM 21 C LIG 1 8.171 -0.120 -0.906 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 1 12 BRANCH 8 22 ATOM 22 N LIG 1 -0.486 1.190 2.720 0.00 0.00 -0.266 N ATOM 23 H LIG 1 0.107 1.388 3.522 0.00 0.00 +0.157 HD ATOM 24 C LIG 1 -1.756 1.708 2.844 0.00 0.00 +0.249 C ATOM 25 O LIG 1 -2.033 2.467 3.769 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.824 1.335 1.902 0.00 0.00 +0.037 A ATOM 27 C LIG 1 -3.480 2.333 1.189 0.00 0.00 +0.015 A ATOM 28 C LIG 1 -4.482 1.982 0.276 0.00 0.00 +0.024 A ATOM 29 C LIG 1 -4.866 0.645 0.062 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -4.198 -0.331 0.824 0.00 0.00 +0.024 A ATOM 31 C LIG 1 -3.196 0.001 1.743 0.00 0.00 +0.015 A BRANCH 29 32 ATOM 32 N LIG 1 -5.844 0.312 -0.859 0.00 0.00 -0.327 N ATOM 33 C LIG 1 -6.888 1.278 -1.250 0.00 0.00 +0.120 C ATOM 34 C LIG 1 -8.210 0.564 -1.623 0.00 0.00 +0.103 C ATOM 35 N LIG 1 -8.108 -0.478 -2.666 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 -8.498 0.027 -3.979 0.00 0.00 +0.105 C ATOM 37 C LIG 1 -6.751 -1.062 -2.714 0.00 0.00 +0.103 C ATOM 38 C LIG 1 -6.016 -1.065 -1.354 0.00 0.00 +0.120 C ENDBRANCH 29 32 ENDBRANCH 24 26 ENDBRANCH 8 22 TORSDOF 6