REMARK Name = BDB036525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.729 1.319 -1.613 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -1.306 0.422 -0.670 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -0.552 -0.657 -0.182 0.00 0.00 +0.076 A ATOM 4 C LIG 1 0.748 -0.786 -0.664 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.335 0.064 -1.580 0.00 0.00 +0.068 A ATOM 6 C LIG 1 2.641 -0.468 -1.749 0.00 0.00 +0.188 A ATOM 7 N LIG 1 2.823 -1.555 -0.995 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 1.637 -1.751 -0.312 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 0.589 1.151 -2.072 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -1.108 3.180 -3.068 0.00 0.00 +0.277 C ATOM 11 O LIG 1 -1.557 2.350 -2.004 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 -2.657 0.640 -0.291 0.00 0.00 -0.297 N ATOM 13 H LIG 1 -2.915 1.617 -0.445 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 -3.551 -0.196 0.279 0.00 0.00 +0.119 A ATOM 15 N LIG 1 -3.532 -1.557 0.138 0.00 0.00 -0.264 N ATOM 16 H LIG 1 -2.883 -2.112 -0.404 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 -4.532 -2.188 0.779 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 -5.254 -1.191 1.308 0.00 0.00 +0.068 A ATOM 19 C LIG 1 -4.690 0.074 1.001 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 -6.491 -1.497 2.095 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -6.503 -0.845 3.490 0.00 0.00 +0.010 C ATOM 22 C LIG 1 -7.598 0.213 3.435 0.00 0.00 +0.001 C ATOM 23 C LIG 1 -8.625 -0.398 2.499 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -7.774 -1.010 1.396 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 25 ATOM 25 N LIG 1 3.607 0.084 -2.579 0.00 0.00 -0.196 N ATOM 26 H LIG 1 3.471 1.015 -2.960 0.00 0.00 +0.175 HD BRANCH 25 27 ATOM 27 S LIG 1 5.215 -0.387 -2.590 0.00 0.00 +0.081 S ATOM 28 O LIG 1 5.247 -1.772 -3.011 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 5.910 0.627 -3.361 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 5.746 -0.206 -0.911 0.00 0.00 +0.191 A ATOM 31 C LIG 1 5.477 0.994 -0.235 0.00 0.00 +0.150 A ATOM 32 C LIG 1 5.830 1.141 1.111 0.00 0.00 +0.048 A ATOM 33 C LIG 1 6.508 0.119 1.769 0.00 0.00 +0.007 A ATOM 34 C LIG 1 6.826 -1.053 1.086 0.00 0.00 +0.048 A ATOM 35 C LIG 1 6.433 -1.226 -0.247 0.00 0.00 +0.150 A BRANCH 31 36 ATOM 36 O LIG 1 4.814 2.021 -0.860 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 5.689 3.133 -1.074 0.00 0.00 +0.277 C ENDBRANCH 31 36 BRANCH 35 38 ATOM 38 O LIG 1 6.849 -2.355 -0.896 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 6.101 -3.500 -0.478 0.00 0.00 +0.277 C ENDBRANCH 35 38 ENDBRANCH 27 30 ENDBRANCH 25 27 ENDBRANCH 6 25 TORSDOF 9