REMARK Name = BDB043533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.256 0.376 -0.248 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.046 -0.823 0.146 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.374 -0.551 0.906 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.257 0.684 1.802 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.775 1.919 1.028 0.00 0.00 +0.052 C ATOM 6 C LIG 1 -1.570 3.046 2.071 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.423 1.607 0.375 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.450 2.476 0.359 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.341 -1.738 -1.046 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.997 -1.255 -2.191 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.278 -2.105 -3.262 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.910 -3.446 -3.197 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.260 -4.494 -4.516 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.262 -3.945 -2.070 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.979 -3.095 -0.998 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.847 -1.763 1.709 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.019 -2.435 1.321 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.460 -3.555 2.027 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.897 -4.363 1.534 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.746 -4.023 3.126 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.581 -3.369 3.521 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.133 -2.248 2.817 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.050 0.101 -0.947 0.00 0.00 +0.097 C BRANCH 23 25 ATOM 24 C LIG 1 1.491 2.165 -2.518 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.085 0.707 -2.372 0.00 0.00 +0.021 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.273 0.401 -0.062 0.00 0.00 +0.189 C BRANCH 26 27 ATOM 27 S LIG 1 3.670 -0.627 -0.486 0.00 0.00 -0.024 S ATOM 28 O LIG 1 4.061 -0.315 -1.847 0.00 0.00 -0.174 OA ATOM 29 O LIG 1 3.308 -1.988 -0.127 0.00 0.00 -0.174 OA BRANCH 27 30 ATOM 30 C LIG 1 5.035 -0.102 0.618 0.00 0.00 +0.080 C ATOM 31 C LIG 1 5.424 1.355 0.333 0.00 0.00 +0.035 C ATOM 32 C LIG 1 6.246 -1.008 0.336 0.00 0.00 +0.035 C ATOM 33 C LIG 1 4.625 -0.254 2.089 0.00 0.00 +0.035 C ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -2.807 2.413 -0.013 0.00 0.00 +0.092 C BRANCH 34 35 ATOM 35 C LIG 1 -2.226 3.068 -1.254 0.00 0.00 +0.159 C ATOM 36 O LIG 1 -2.108 2.432 -2.305 0.00 0.00 -0.295 OA BRANCH 35 37 ATOM 37 C LIG 1 -1.787 4.524 -1.162 0.00 0.00 +0.230 C BRANCH 37 38 ATOM 38 O LIG 1 -1.666 5.105 -2.451 0.00 0.00 -0.388 OA ATOM 39 H LIG 1 -1.321 4.400 -3.035 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 11