REMARK Name = BDB050956 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.228 -0.584 -0.579 0.00 0.00 -0.024 A ATOM 2 C LIG 1 -2.405 -0.646 0.555 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -1.032 -0.722 0.382 0.00 0.00 +0.041 A ATOM 4 S LIG 1 0.203 -0.815 1.647 0.00 0.00 -0.027 S ATOM 5 C LIG 1 1.500 -0.858 0.440 0.00 0.00 +0.292 A ATOM 6 N LIG 1 0.955 -0.799 -0.842 0.00 0.00 -0.299 N ATOM 7 O LIG 1 2.680 -0.948 0.745 0.00 0.00 -0.259 OA ATOM 8 C LIG 1 -0.453 -0.724 -0.888 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -1.253 -0.656 -2.021 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -2.641 -0.577 -1.859 0.00 0.00 +0.010 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -5.423 -1.170 0.412 0.00 0.00 +0.009 C ATOM 12 C LIG 1 -4.689 -0.473 -0.472 0.00 0.00 +0.008 C BRANCH 11 17 ATOM 13 C LIG 1 -9.108 -0.857 -0.421 0.00 0.00 +0.124 A ATOM 14 C LIG 1 -9.660 -0.887 0.865 0.00 0.00 +0.091 A ATOM 15 C LIG 1 -8.840 -1.012 1.985 0.00 0.00 +0.124 A ATOM 16 C LIG 1 -7.456 -1.102 1.812 0.00 0.00 +0.053 A ATOM 17 C LIG 1 -6.884 -1.056 0.535 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -7.724 -0.949 -0.583 0.00 0.00 +0.053 A BRANCH 13 20 ATOM 19 C LIG 1 -9.529 -0.683 -2.756 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -10.028 -0.737 -1.429 0.00 0.00 -0.495 OA ENDBRANCH 13 20 BRANCH 15 21 ATOM 21 O LIG 1 -9.257 -1.057 3.287 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -10.650 -0.902 3.517 0.00 0.00 +0.277 C ENDBRANCH 15 21 ENDBRANCH 11 17 ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 C LIG 1 1.808 -0.724 -2.018 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 C LIG 1 1.927 0.697 -2.606 0.00 0.00 +0.250 C BRANCH 24 25 ATOM 25 O LIG 1 2.257 1.683 -1.625 0.00 0.00 -0.490 OA BRANCH 25 26 ATOM 26 C LIG 1 3.555 1.824 -1.224 0.00 0.00 +0.121 A ATOM 27 C LIG 1 4.670 1.186 -1.767 0.00 0.00 +0.046 A ATOM 28 C LIG 1 5.945 1.422 -1.233 0.00 0.00 +0.007 A ATOM 29 C LIG 1 6.117 2.302 -0.155 0.00 0.00 -0.044 A ATOM 30 C LIG 1 4.997 2.947 0.381 0.00 0.00 +0.007 A ATOM 31 C LIG 1 3.728 2.709 -0.156 0.00 0.00 +0.046 A BRANCH 29 32 ATOM 32 C LIG 1 7.484 2.520 0.457 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 7.841 1.395 1.443 0.00 0.00 +0.231 C BRANCH 33 34 ATOM 34 C LIG 1 8.636 2.005 2.608 0.00 0.00 +0.334 C ATOM 35 O LIG 1 8.291 2.959 3.293 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 9.800 1.373 2.874 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 10.199 1.887 3.611 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 8.541 0.388 0.698 0.00 0.00 -0.356 OA BRANCH 38 39 ATOM 39 C LIG 1 8.418 -0.926 1.270 0.00 0.00 +0.274 C BRANCH 39 40 ATOM 40 C LIG 1 9.292 -1.944 0.540 0.00 0.00 +0.413 C ATOM 41 F LIG 1 8.982 -2.029 -0.779 0.00 0.00 -0.168 F ATOM 42 F LIG 1 9.132 -3.179 1.075 0.00 0.00 -0.168 F ATOM 43 F LIG 1 10.602 -1.630 0.642 0.00 0.00 -0.168 F ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 TORSDOF 15