REMARK Name = BDB062759 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.881 1.610 -1.043 0.00 0.00 +0.145 A ATOM 2 C LIG 1 -1.846 0.635 -1.347 0.00 0.00 +0.094 A ATOM 3 C LIG 1 -1.461 -0.707 -1.452 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -0.127 -1.071 -1.259 0.00 0.00 +0.027 A ATOM 5 C LIG 1 0.827 -0.103 -0.940 0.00 0.00 +0.055 A ATOM 6 C LIG 1 0.456 1.241 -0.863 0.00 0.00 +0.072 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 2.190 -0.539 -0.798 0.00 0.00 -0.192 N BRANCH 7 8 ATOM 8 S LIG 1 2.929 -0.112 0.684 0.00 0.00 +0.075 S ATOM 9 O LIG 1 3.482 1.221 0.559 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 2.019 -0.437 1.764 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 4.272 -1.272 0.785 0.00 0.00 +0.109 A ATOM 12 C LIG 1 5.593 -0.841 0.646 0.00 0.00 +0.032 A ATOM 13 C LIG 1 6.636 -1.769 0.727 0.00 0.00 +0.047 A ATOM 14 C LIG 1 6.361 -3.119 0.956 0.00 0.00 +0.120 A ATOM 15 C LIG 1 5.033 -3.535 1.108 0.00 0.00 +0.047 A ATOM 16 C LIG 1 3.986 -2.617 1.027 0.00 0.00 +0.032 A BRANCH 14 17 ATOM 17 O LIG 1 7.285 -4.122 1.054 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 8.653 -3.751 0.937 0.00 0.00 +0.277 C ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 3.022 -0.460 -2.029 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 C LIG 1 3.866 0.772 -2.223 0.00 0.00 +0.324 C ATOM 21 O LIG 1 5.086 0.815 -2.169 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 3.151 1.883 -2.484 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 3.814 2.606 -2.492 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 5 7 BRANCH 2 24 ATOM 24 N LIG 1 -3.235 1.006 -1.449 0.00 0.00 -0.189 N BRANCH 24 25 ATOM 25 S LIG 1 -4.101 1.126 0.020 0.00 0.00 +0.075 S ATOM 26 O LIG 1 -5.470 1.502 -0.275 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.331 1.863 1.001 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.160 -0.565 0.597 0.00 0.00 +0.109 A ATOM 29 C LIG 1 -5.215 -1.395 0.214 0.00 0.00 +0.032 A ATOM 30 C LIG 1 -5.253 -2.710 0.683 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -4.262 -3.193 1.545 0.00 0.00 +0.120 A ATOM 32 C LIG 1 -3.226 -2.346 1.944 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -3.179 -1.028 1.480 0.00 0.00 +0.032 A BRANCH 31 34 ATOM 34 O LIG 1 -4.421 -4.498 1.921 0.00 0.00 -0.495 OA ATOM 35 C LIG 1 -3.489 -5.015 2.862 0.00 0.00 +0.277 C ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -3.982 0.523 -2.629 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C LIG 1 -5.055 1.492 -3.072 0.00 0.00 +0.324 C ATOM 38 O LIG 1 -4.946 2.697 -3.226 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -6.225 0.876 -3.351 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 -6.830 1.627 -3.537 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 2 24 BRANCH 1 41 ATOM 41 O LIG 1 -1.283 2.922 -1.030 0.00 0.00 -0.490 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.777 3.678 0.077 0.00 0.00 +0.229 C BRANCH 42 43 ATOM 43 C LIG 1 -1.659 4.915 0.234 0.00 0.00 +0.041 C BRANCH 43 45 ATOM 44 C LIG 1 -1.313 5.256 2.735 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -1.199 5.859 1.343 0.00 0.00 -0.000 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 18