REMARK Name = BDB043251 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.681 -0.286 1.633 0.00 0.00 +0.086 C ENDROOT BRANCH 1 5 ATOM 2 C LIG 1 -1.185 -1.496 0.087 0.00 0.00 +0.121 A ATOM 3 C LIG 1 -0.810 -1.823 1.391 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.435 -1.437 1.894 0.00 0.00 +0.007 A ATOM 5 C LIG 1 1.331 -0.718 1.095 0.00 0.00 -0.044 A ATOM 6 C LIG 1 0.947 -0.387 -0.212 0.00 0.00 +0.007 A ATOM 7 C LIG 1 -0.301 -0.775 -0.714 0.00 0.00 +0.046 A BRANCH 2 8 ATOM 8 O LIG 1 -2.428 -1.935 -0.277 0.00 0.00 -0.492 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.871 -1.619 -1.600 0.00 0.00 +0.235 C BRANCH 9 10 ATOM 10 C LIG 1 -4.279 -2.179 -1.796 0.00 0.00 +0.097 C BRANCH 10 13 ATOM 11 C LIG 1 -5.279 -2.206 1.305 0.00 0.00 +0.053 C ATOM 12 C LIG 1 -5.740 -1.356 0.175 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -5.326 -1.327 -1.145 0.00 0.00 +0.055 A ATOM 14 N LIG 1 -5.969 -0.384 -1.932 0.00 0.00 -0.244 NA ATOM 15 C LIG 1 -6.853 0.302 -1.230 0.00 0.00 +0.109 A ATOM 16 S LIG 1 -6.949 -0.169 0.424 0.00 0.00 -0.072 S BRANCH 15 17 ATOM 17 C LIG 1 -7.697 1.376 -1.797 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -8.559 2.177 -1.028 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -9.334 3.179 -1.622 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -9.262 3.400 -2.995 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.415 2.621 -3.776 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -7.641 1.620 -3.181 0.00 0.00 +0.010 A ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 C LIG 1 3.742 -1.399 1.813 0.00 0.00 +0.192 C BRANCH 23 24 ATOM 24 C LIG 1 5.027 -0.801 2.427 0.00 0.00 +0.006 A ATOM 25 C LIG 1 6.093 -0.226 1.702 0.00 0.00 +0.029 A ATOM 26 C LIG 1 7.237 0.276 2.351 0.00 0.00 +0.012 A ATOM 27 C LIG 1 7.327 0.261 3.738 0.00 0.00 +0.001 A ATOM 28 C LIG 1 6.275 -0.255 4.483 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.147 -0.772 3.838 0.00 0.00 +0.008 A BRANCH 25 30 ATOM 30 C LIG 1 6.120 -0.091 0.234 0.00 0.00 +0.194 C ATOM 31 O LIG 1 6.548 -1.036 -0.422 0.00 0.00 -0.287 OA BRANCH 30 32 ATOM 32 C LIG 1 5.681 1.176 -0.422 0.00 0.00 +0.022 A ATOM 33 C LIG 1 5.254 2.293 0.309 0.00 0.00 +0.012 A ATOM 34 C LIG 1 4.843 3.450 -0.357 0.00 0.00 +0.001 A ATOM 35 C LIG 1 4.861 3.501 -1.750 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.289 2.396 -2.483 0.00 0.00 +0.001 A ATOM 37 C LIG 1 5.699 1.237 -1.821 0.00 0.00 +0.012 A ENDBRANCH 30 32 ENDBRANCH 25 30 ENDBRANCH 23 24 BRANCH 23 38 ATOM 38 C LIG 1 3.975 -2.245 0.549 0.00 0.00 +0.342 C ATOM 39 O LIG 1 4.276 -3.433 0.568 0.00 0.00 -0.247 OA BRANCH 38 40 ATOM 40 O LIG 1 3.847 -1.595 -0.621 0.00 0.00 -0.478 OA ATOM 41 H LIG 1 4.200 -2.234 -1.278 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 23 38 BRANCH 23 42 ATOM 42 O LIG 1 3.230 -2.351 2.790 0.00 0.00 -0.373 OA ATOM 43 H LIG 1 3.637 -3.212 2.562 0.00 0.00 +0.211 HD ENDBRANCH 23 42 ENDBRANCH 1 23 TORSDOF 13