REMARK Name = BDB059485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.351 0.759 -0.475 0.00 0.00 +0.074 A ATOM 2 S LIG 1 -0.368 0.338 1.031 0.00 0.00 -0.088 S ATOM 3 C LIG 1 -1.922 0.720 0.475 0.00 0.00 -0.003 A ATOM 4 C LIG 1 -3.142 0.591 1.326 0.00 0.00 +0.062 C ATOM 5 C LIG 1 -4.264 1.450 0.723 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -4.382 1.260 -0.737 0.00 0.00 -0.293 N ATOM 7 C LIG 1 -3.196 1.591 -1.535 0.00 0.00 +0.144 C ATOM 8 C LIG 1 -5.602 1.357 -1.410 0.00 0.00 +0.247 C ATOM 9 O LIG 1 -5.698 1.732 -2.577 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -1.940 1.156 -0.834 0.00 0.00 -0.019 A ATOM 11 C LIG 1 -0.617 1.168 -1.383 0.00 0.00 +0.026 A ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -6.840 0.971 -0.700 0.00 0.00 +0.038 A ATOM 13 C LIG 1 -6.936 -0.275 -0.068 0.00 0.00 +0.021 A ATOM 14 C LIG 1 -8.116 -0.641 0.598 0.00 0.00 -0.017 A ATOM 15 C LIG 1 -9.211 0.256 0.612 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -10.387 -0.108 1.286 0.00 0.00 +0.008 A ATOM 17 C LIG 1 -10.485 -1.343 1.928 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -9.412 -2.229 1.907 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -9.106 1.489 -0.054 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -8.232 -1.881 1.247 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -7.929 1.842 -0.717 0.00 0.00 +0.013 A ENDBRANCH 8 12 BRANCH 1 23 ATOM 22 O LIG 1 2.564 0.432 0.325 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 1.801 0.660 -0.610 0.00 0.00 +0.251 C ATOM 24 N LIG 1 2.284 0.830 -1.893 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.644 0.975 -2.659 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 3.708 0.879 -2.209 0.00 0.00 +0.137 C BRANCH 26 27 ATOM 27 C LIG 1 4.293 -0.486 -2.624 0.00 0.00 +0.145 C BRANCH 27 28 ATOM 28 O LIG 1 3.330 -1.198 -3.419 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 2.547 -1.308 -2.851 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 4.740 -1.363 -1.435 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 N LIG 1 5.878 -0.791 -0.695 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 5.875 -1.286 0.697 0.00 0.00 +0.120 C ATOM 33 C LIG 1 7.100 -0.883 1.493 0.00 0.00 -0.030 A ATOM 34 C LIG 1 8.284 -0.484 0.847 0.00 0.00 -0.042 A ATOM 35 C LIG 1 9.412 -0.145 1.607 0.00 0.00 +0.004 A ATOM 36 C LIG 1 9.376 -0.232 2.998 0.00 0.00 +0.000 A ATOM 37 C LIG 1 8.209 -0.641 3.642 0.00 0.00 +0.000 A ATOM 38 C LIG 1 8.311 -0.355 -0.654 0.00 0.00 +0.051 C ATOM 39 C LIG 1 7.079 -0.970 2.893 0.00 0.00 +0.005 A ATOM 40 C LIG 1 7.164 -1.118 -1.331 0.00 0.00 +0.089 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 23 TORSDOF 7