REMARK Name = BDB043532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.091 1.006 0.575 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.989 -0.020 0.477 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.447 0.493 0.680 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.490 1.736 1.566 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.577 2.849 1.030 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -1.659 4.017 2.041 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.143 2.328 0.970 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.780 3.118 1.181 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.954 -0.817 -0.832 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.082 -2.217 -0.799 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.069 -2.964 -1.980 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.937 -2.318 -3.205 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.904 -3.238 -4.657 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.825 -0.932 -3.261 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.839 -0.184 -2.081 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.379 -0.590 1.221 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.216 -1.137 2.505 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.074 -2.139 2.961 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.849 -2.801 4.533 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.104 -2.611 2.153 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.278 -2.078 0.877 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.422 -1.075 0.415 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.528 0.576 0.701 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.922 0.282 2.143 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.562 -1.011 2.841 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.990 0.285 3.336 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.989 -0.516 -0.268 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.768 -0.673 -0.346 0.00 0.00 -0.024 S ATOM 29 O LIG 1 4.202 -1.368 0.852 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.315 0.633 -0.666 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 3.677 -1.109 -3.086 0.00 0.00 +0.035 C ATOM 32 C LIG 1 4.101 -1.778 -1.771 0.00 0.00 +0.080 C ATOM 33 C LIG 1 3.355 -3.108 -1.600 0.00 0.00 +0.035 C ATOM 34 C LIG 1 5.615 -2.049 -1.815 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 -2.006 3.336 -0.371 0.00 0.00 +0.102 C BRANCH 35 36 ATOM 36 C LIG 1 -1.257 4.560 -0.865 0.00 0.00 +0.240 C ATOM 37 O LIG 1 -1.704 5.696 -0.762 0.00 0.00 -0.285 OA BRANCH 36 38 ATOM 38 C LIG 1 0.106 4.301 -1.526 0.00 0.00 +0.373 C ATOM 39 O LIG 1 0.385 3.253 -2.079 0.00 0.00 -0.242 OA BRANCH 38 40 ATOM 40 O LIG 1 0.951 5.328 -1.424 0.00 0.00 -0.475 OA ATOM 41 H LIG 1 1.800 5.015 -1.795 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11