REMARK Name = BDB052565 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.415 0.312 0.812 0.00 0.00 +0.195 A ATOM 2 N LIG 1 -0.861 -0.033 1.023 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 -1.074 -1.320 1.340 0.00 0.00 +0.222 A ATOM 4 C LIG 1 -0.078 -2.252 1.466 0.00 0.00 +0.134 A ATOM 5 C LIG 1 1.189 -1.782 1.241 0.00 0.00 +0.222 A ATOM 6 N LIG 1 1.465 -0.512 0.914 0.00 0.00 -0.187 NA ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 2.209 -2.706 1.354 0.00 0.00 -0.476 OA BRANCH 7 8 ATOM 8 C LIG 1 3.524 -2.191 1.116 0.00 0.00 +0.231 C BRANCH 8 9 ATOM 9 C LIG 1 3.860 -2.241 -0.375 0.00 0.00 +0.041 C BRANCH 9 10 ATOM 10 C LIG 1 5.223 -1.637 -0.715 0.00 0.00 +0.008 C BRANCH 10 11 ATOM 11 C LIG 1 6.397 -2.411 -0.112 0.00 0.00 +0.035 C BRANCH 11 12 ATOM 12 C LIG 1 7.722 -1.848 -0.564 0.00 0.00 -0.047 A ATOM 13 C LIG 1 8.312 -0.780 0.126 0.00 0.00 +0.003 A ATOM 14 C LIG 1 9.527 -0.245 -0.305 0.00 0.00 +0.000 A ATOM 15 C LIG 1 10.160 -0.769 -1.431 0.00 0.00 +0.000 A ATOM 16 C LIG 1 9.579 -1.827 -2.127 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.364 -2.363 -1.698 0.00 0.00 +0.003 A ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 BRANCH 3 18 ATOM 18 O LIG 1 -2.361 -1.775 1.545 0.00 0.00 -0.476 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.359 -0.761 1.415 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 -4.737 -1.406 1.559 0.00 0.00 +0.041 C BRANCH 20 21 ATOM 21 C LIG 1 -5.027 -2.521 0.545 0.00 0.00 +0.008 C BRANCH 21 22 ATOM 22 C LIG 1 -4.960 -2.100 -0.928 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 -5.957 -1.033 -1.309 0.00 0.00 -0.047 A ATOM 24 C LIG 1 -7.334 -1.296 -1.271 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -8.255 -0.307 -1.621 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.810 0.953 -2.017 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -6.444 1.223 -2.066 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -5.522 0.235 -1.717 0.00 0.00 +0.003 A ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 1 29 ATOM 29 S LIG 1 0.753 1.976 0.319 0.00 0.00 -0.071 S BRANCH 29 30 ATOM 30 C LIG 1 0.043 2.857 1.758 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 0.812 4.152 1.985 0.00 0.00 +0.318 C ATOM 32 O LIG 1 1.446 4.812 1.178 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 O LIG 1 0.718 4.585 3.263 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 1.240 5.416 3.261 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 C LIG 1 -1.465 3.155 1.663 0.00 0.00 +0.026 C BRANCH 35 36 ATOM 36 C LIG 1 -1.935 3.904 0.406 0.00 0.00 +0.001 C BRANCH 36 38 ATOM 37 C LIG 1 -3.083 3.760 -1.833 0.00 0.00 +0.004 C ATOM 38 C LIG 1 -2.628 2.987 -0.605 0.00 0.00 -0.003 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 19