REMARK Name = BDB033664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.363 1.195 -0.498 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.465 0.950 -1.882 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -1.678 1.337 -2.681 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.583 0.285 -2.536 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.722 -0.131 -1.843 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.846 0.100 -0.470 0.00 0.00 -0.038 A ATOM 7 C LIG 1 0.796 0.771 0.182 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.456 1.883 0.297 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -5.203 0.962 0.370 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -5.079 -0.291 -0.313 0.00 0.00 -0.485 OA ATOM 11 C LIG 1 -4.641 -1.331 0.459 0.00 0.00 +0.150 A ATOM 12 C LIG 1 -3.670 -1.300 1.454 0.00 0.00 +0.165 A ATOM 13 C LIG 1 -3.367 -2.483 2.114 0.00 0.00 +0.143 A ATOM 14 N LIG 1 -3.967 -3.670 1.853 0.00 0.00 -0.261 NA ATOM 15 C LIG 1 -4.889 -3.678 0.871 0.00 0.00 +0.114 A ATOM 16 S LIG 1 -2.697 0.096 1.876 0.00 0.00 +0.066 S ATOM 17 O LIG 1 -3.409 0.842 2.892 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -1.356 -0.388 2.129 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.668 1.043 0.469 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -5.247 -2.551 0.152 0.00 0.00 +0.067 A ATOM 21 C LIG 1 -3.925 1.786 0.155 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -7.720 0.972 0.011 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -6.407 1.706 -0.232 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 3.058 -0.363 0.342 0.00 0.00 +0.072 C BRANCH 24 25 ATOM 25 C LIG 1 4.376 0.142 -0.260 0.00 0.00 +0.002 A ATOM 26 S LIG 1 5.107 1.554 0.415 0.00 0.00 -0.087 S ATOM 27 C LIG 1 6.429 1.513 -0.669 0.00 0.00 +0.090 A ATOM 28 C LIG 1 6.298 0.449 -1.526 0.00 0.00 +0.141 A ATOM 29 F LIG 1 7.179 0.158 -2.494 0.00 0.00 -0.204 F ATOM 30 C LIG 1 5.140 -0.336 -1.310 0.00 0.00 +0.051 A BRANCH 27 31 ATOM 31 C LIG 1 7.504 2.493 -0.639 0.00 0.00 +0.169 C ATOM 32 O LIG 1 8.459 2.456 -1.418 0.00 0.00 -0.292 OA ATOM 33 C LIG 1 7.451 3.603 0.387 0.00 0.00 +0.092 C ENDBRANCH 27 31 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 3.040 -1.877 0.755 0.00 0.00 +0.073 C ATOM 35 C LIG 1 2.897 -2.877 -0.408 0.00 0.00 +0.023 C ATOM 36 C LIG 1 1.856 -2.156 1.714 0.00 0.00 +0.023 C BRANCH 34 37 ATOM 37 C LIG 1 4.302 -2.140 1.573 0.00 0.00 +0.311 C ATOM 38 O LIG 1 4.556 -1.663 2.669 0.00 0.00 -0.250 OA BRANCH 37 39 ATOM 39 O LIG 1 5.197 -2.952 0.981 0.00 0.00 -0.480 OA ATOM 40 H LIG 1 5.938 -2.998 1.622 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 24 34 ENDBRANCH 6 24 TORSDOF 9