REMARK Name = BDB043528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.204 -0.278 0.417 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.403 -0.822 -0.831 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.250 -2.118 -0.561 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.060 -2.108 0.747 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.977 -0.818 1.580 0.00 0.00 +0.051 C ATOM 6 C LIG 1 2.876 0.279 0.984 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.517 -0.344 1.626 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.009 0.004 2.692 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.584 -1.130 -1.963 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.538 -2.161 -1.852 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.401 -2.456 -2.909 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.316 -1.730 -4.092 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.396 -2.073 -5.385 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.370 -0.718 -4.231 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.505 -0.422 -3.174 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.112 -2.534 -1.755 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.763 -3.672 -2.501 0.00 0.00 +0.024 A ATOM 18 C LIG 1 2.518 -4.061 -3.608 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 2.063 -5.455 -4.505 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 3.636 -3.330 -3.991 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.999 -2.202 -3.260 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.242 -1.805 -2.155 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.339 0.715 0.454 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -0.851 2.153 0.360 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.462 2.629 -0.226 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.818 2.925 -0.941 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.582 0.426 -0.388 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.034 1.323 0.161 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -4.372 0.836 1.486 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -3.810 2.743 -0.058 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -6.655 1.583 -0.573 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -5.385 0.810 -0.970 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -5.030 1.151 -2.424 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -5.652 -0.697 -0.836 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 2.470 -1.183 3.022 0.00 0.00 +0.078 C BRANCH 35 36 ATOM 36 C LIG 1 2.694 -0.031 3.967 0.00 0.00 +0.080 A ATOM 37 S LIG 1 1.807 0.079 5.438 0.00 0.00 -0.080 S ATOM 38 C LIG 1 2.626 1.533 5.812 0.00 0.00 +0.070 A ATOM 39 C LIG 1 3.565 1.820 4.838 0.00 0.00 +0.059 A ATOM 40 N LIG 1 3.607 0.904 3.795 0.00 0.00 -0.248 NA BRANCH 39 41 ATOM 41 C LIG 1 4.470 3.006 4.779 0.00 0.00 +0.176 C BRANCH 41 42 ATOM 42 C LIG 1 5.399 3.108 5.962 0.00 0.00 +0.311 C ATOM 43 O LIG 1 5.388 2.466 6.998 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 6.314 4.091 5.796 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 6.845 4.058 6.622 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12