REMARK Name = BDB043559 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.950 0.853 -0.127 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.690 -0.565 -0.528 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.799 -0.912 -0.818 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.472 0.237 -1.564 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.379 1.547 -0.772 0.00 0.00 +0.051 C ATOM 6 C LIG 1 2.026 2.659 -1.627 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.099 1.884 -0.554 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.482 3.052 -0.651 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.243 -1.573 0.484 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.183 -2.536 0.080 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.690 -3.468 0.989 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.253 -3.454 2.310 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.882 -4.595 3.432 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.306 -2.522 2.727 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.800 -1.590 1.817 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 0.988 -2.217 -1.588 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.796 -3.227 -1.039 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.982 -4.431 -1.718 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.971 -5.658 -1.028 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.373 -4.647 -2.952 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.577 -3.650 -3.512 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.387 -2.442 -2.837 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.374 1.226 0.153 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -2.407 2.209 1.324 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -1.887 1.843 2.693 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -3.360 2.030 2.483 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.114 1.830 -1.053 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.287 0.757 -1.868 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -3.678 -0.553 -2.003 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -4.675 1.466 -3.077 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -5.623 -0.465 0.255 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -5.803 0.595 -0.838 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -6.947 0.126 -1.762 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -6.190 1.942 -0.222 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.016 1.532 0.642 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 C LIG 1 3.436 1.050 0.680 0.00 0.00 +0.080 A ATOM 37 S LIG 1 4.745 2.160 0.821 0.00 0.00 -0.076 S ATOM 38 C LIG 1 5.831 0.850 0.801 0.00 0.00 +0.026 A ATOM 39 C LIG 1 5.152 -0.342 0.722 0.00 0.00 +0.123 A ATOM 40 N LIG 1 3.777 -0.222 0.651 0.00 0.00 -0.252 NA BRANCH 38 41 ATOM 41 C LIG 1 7.386 0.976 0.907 0.00 0.00 +0.100 C ATOM 42 C LIG 1 8.216 0.423 -0.236 0.00 0.00 +0.025 C ATOM 43 C LIG 1 8.112 1.905 -0.048 0.00 0.00 +0.025 C BRANCH 41 44 ATOM 44 C LIG 1 7.883 0.825 2.306 0.00 0.00 +0.316 C ATOM 45 O LIG 1 8.285 -0.239 2.747 0.00 0.00 -0.250 OA BRANCH 44 46 ATOM 46 O LIG 1 7.843 1.974 3.023 0.00 0.00 -0.480 OA ATOM 47 H LIG 1 7.452 2.711 2.517 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 41 44 ENDBRANCH 38 41 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12