REMARK Name = BDB000253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.030 -0.359 1.753 0.00 0.00 +0.025 C ATOM 2 C LIG 1 -0.634 0.926 2.328 0.00 0.00 +0.011 C ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 1.377 -0.656 2.320 0.00 0.00 +0.027 C BRANCH 3 4 ATOM 4 C LIG 1 2.456 0.426 2.080 0.00 0.00 +0.080 C BRANCH 4 5 ATOM 5 N LIG 1 2.685 0.688 0.650 0.00 0.00 -0.325 NA ATOM 6 H LIG 1 3.136 1.607 0.580 0.00 0.00 +0.119 HD ATOM 7 H LIG 1 1.786 0.818 0.181 0.00 0.00 +0.119 HD ENDBRANCH 4 5 BRANCH 4 8 ATOM 8 C LIG 1 3.789 0.126 2.833 0.00 0.00 +0.132 C BRANCH 8 9 ATOM 9 O LIG 1 3.571 0.453 4.222 0.00 0.00 -0.390 OA ATOM 10 H LIG 1 3.149 -0.310 4.654 0.00 0.00 +0.210 HD ENDBRANCH 8 9 BRANCH 8 11 ATOM 11 C LIG 1 4.383 -1.295 2.787 0.00 0.00 +0.045 C BRANCH 11 12 ATOM 12 C LIG 1 4.986 -1.868 1.494 0.00 0.00 +0.074 C ATOM 13 C LIG 1 3.981 -2.493 0.530 0.00 0.00 +0.017 C BRANCH 12 16 ATOM 14 N LIG 1 5.399 0.044 0.021 0.00 0.00 -0.315 N ATOM 15 H LIG 1 4.381 0.092 -0.039 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 5.966 -0.926 0.805 0.00 0.00 +0.216 C ATOM 17 O LIG 1 7.179 -1.029 0.974 0.00 0.00 -0.276 OA BRANCH 14 18 ATOM 18 C LIG 1 6.187 0.991 -0.739 0.00 0.00 +0.104 C BRANCH 18 19 ATOM 19 C LIG 1 6.586 0.417 -2.097 0.00 0.00 +0.018 C BRANCH 19 21 ATOM 20 C LIG 1 6.804 2.645 -3.319 0.00 0.00 +0.004 C ATOM 21 C LIG 1 7.487 1.350 -2.907 0.00 0.00 -0.002 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 12 16 ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 4 8 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -0.954 -1.560 2.034 0.00 0.00 +0.235 C BRANCH 22 23 ATOM 23 O LIG 1 -2.251 -1.367 1.451 0.00 0.00 -0.461 OA BRANCH 23 24 ATOM 24 C LIG 1 -2.367 -1.702 0.130 0.00 0.00 +0.341 C ATOM 25 O LIG 1 -1.446 -2.149 -0.545 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.706 -1.454 -0.391 0.00 0.00 +0.084 A ATOM 27 C LIG 1 -4.186 -1.688 -1.722 0.00 0.00 +0.014 A ATOM 28 C LIG 1 -5.530 -1.297 -1.770 0.00 0.00 +0.050 A ATOM 29 C LIG 1 -6.293 -1.404 -2.946 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -5.678 -1.918 -4.091 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.345 -2.312 -4.070 0.00 0.00 +0.001 A ATOM 32 N LIG 1 -5.857 -0.831 -0.512 0.00 0.00 -0.341 N ATOM 33 C LIG 1 -3.593 -2.202 -2.897 0.00 0.00 +0.011 A ATOM 34 C LIG 1 -4.773 -0.936 0.323 0.00 0.00 +0.102 A BRANCH 32 35 ATOM 35 C LIG 1 -7.164 -0.338 -0.088 0.00 0.00 +0.157 C BRANCH 35 36 ATOM 36 C LIG 1 -7.177 1.162 0.069 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -7.058 2.003 -1.048 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -7.074 3.391 -0.896 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.212 3.954 0.371 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.332 3.130 1.488 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -7.315 1.742 1.339 0.00 0.00 +0.005 A ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 17