REMARK Name = BDB053980 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.915 -1.494 0.866 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.298 -1.664 0.981 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -3.187 -0.601 0.753 0.00 0.00 -0.023 A ATOM 4 C LIG 1 -4.670 -0.840 0.905 0.00 0.00 +0.144 C ATOM 5 N LIG 1 -5.537 0.286 0.560 0.00 0.00 -0.280 N ATOM 6 C LIG 1 -4.977 1.335 -0.319 0.00 0.00 +0.189 C ATOM 7 C LIG 1 -3.607 1.806 0.179 0.00 0.00 +0.069 C ATOM 8 C LIG 1 -6.883 0.113 0.845 0.00 0.00 +0.240 C ATOM 9 O LIG 1 -7.299 -0.802 1.554 0.00 0.00 -0.271 OA ATOM 10 C LIG 1 -2.670 0.652 0.401 0.00 0.00 -0.040 A ATOM 11 C LIG 1 -1.285 0.829 0.304 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.412 -0.239 0.530 0.00 0.00 +0.046 A ENDROOT BRANCH 6 13 ATOM 13 C LIG 1 -4.896 0.936 -1.800 0.00 0.00 +0.326 C ATOM 14 O LIG 1 -4.398 1.609 -2.691 0.00 0.00 -0.249 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.491 -0.235 -2.102 0.00 0.00 -0.479 OA ATOM 16 H LIG 1 -5.336 -0.352 -3.063 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 8 17 ATOM 17 C LIG 1 -7.843 1.084 0.261 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -8.952 1.389 0.951 0.00 0.00 +0.020 C BRANCH 18 19 ATOM 19 C LIG 1 -9.939 2.292 0.455 0.00 0.00 +0.012 A ATOM 20 S LIG 1 -11.282 2.688 1.468 0.00 0.00 -0.097 S ATOM 21 C LIG 1 -11.967 3.725 0.299 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -11.209 3.782 -0.845 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -10.047 2.959 -0.756 0.00 0.00 +0.015 A ENDBRANCH 18 19 ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 O LIG 1 -0.185 -2.621 1.120 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 1.231 -2.573 0.929 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 1.936 -2.100 2.198 0.00 0.00 +0.100 C BRANCH 26 29 ATOM 27 C LIG 1 4.398 -4.113 3.326 0.00 0.00 +0.088 C ATOM 28 C LIG 1 4.383 -2.893 2.502 0.00 0.00 +0.126 A ATOM 29 C LIG 1 3.408 -2.049 2.027 0.00 0.00 +0.086 A ATOM 30 N LIG 1 3.996 -1.045 1.293 0.00 0.00 -0.214 NA ATOM 31 C LIG 1 5.301 -1.282 1.336 0.00 0.00 +0.220 A ATOM 32 O LIG 1 5.587 -2.418 2.074 0.00 0.00 -0.441 OA BRANCH 31 33 ATOM 33 C LIG 1 6.294 -0.480 0.706 0.00 0.00 +0.063 C ATOM 34 C LIG 1 7.603 -0.774 0.780 0.00 0.00 -0.022 C BRANCH 34 35 ATOM 35 C LIG 1 8.744 -0.006 0.167 0.00 0.00 +0.027 C BRANCH 35 36 ATOM 36 C LIG 1 8.424 1.052 -0.899 0.00 0.00 +0.007 C BRANCH 36 37 ATOM 37 C LIG 1 7.857 0.507 -2.227 0.00 0.00 -0.017 C ATOM 38 C LIG 1 7.484 1.676 -3.144 0.00 0.00 +0.007 C ATOM 39 C LIG 1 8.842 -0.416 -2.947 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 33 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 12