REMARK Name = BDB053509 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.965 1.098 -0.698 0.00 0.00 +0.094 A ATOM 2 N LIG 1 3.059 -0.220 -0.939 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 1.806 -0.677 -0.812 0.00 0.00 -0.263 N ATOM 4 H LIG 1 1.646 -1.663 -0.971 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 0.893 0.281 -0.471 0.00 0.00 +0.121 A ATOM 6 C LIG 1 1.619 1.447 -0.393 0.00 0.00 +0.073 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 6.434 2.373 -1.483 0.00 0.00 +0.048 A ATOM 8 C LIG 1 5.299 1.562 -1.441 0.00 0.00 +0.034 A ATOM 9 C LIG 1 4.140 1.974 -0.758 0.00 0.00 +0.004 A ATOM 10 C LIG 1 4.130 3.233 -0.141 0.00 0.00 +0.010 A ATOM 11 C LIG 1 5.247 4.064 -0.213 0.00 0.00 +0.002 A ATOM 12 C LIG 1 6.390 3.638 -0.889 0.00 0.00 +0.024 A BRANCH 7 13 ATOM 13 N LIG 1 7.625 2.025 -2.185 0.00 0.00 -0.221 N ATOM 14 H LIG 1 8.359 2.728 -2.255 0.00 0.00 +0.173 HD BRANCH 13 15 ATOM 15 S LIG 1 8.241 0.465 -2.244 0.00 0.00 +0.043 S ATOM 16 O LIG 1 7.270 -0.423 -2.840 0.00 0.00 -0.155 OA ATOM 17 O LIG 1 9.560 0.620 -2.822 0.00 0.00 -0.155 OA BRANCH 15 18 ATOM 18 C LIG 1 8.439 0.054 -0.507 0.00 0.00 +0.188 C BRANCH 18 20 ATOM 19 C LIG 1 10.377 -1.600 -0.660 0.00 0.00 +0.005 C ATOM 20 C LIG 1 8.921 -1.376 -0.283 0.00 0.00 +0.021 C ENDBRANCH 18 20 ENDBRANCH 15 18 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 5 21 ATOM 21 N LIG 1 -0.444 -0.013 -0.281 0.00 0.00 -0.267 N ATOM 22 H LIG 1 -0.757 -0.963 -0.433 0.00 0.00 +0.157 HD ATOM 23 C LIG 1 -1.385 0.959 0.021 0.00 0.00 +0.249 C ATOM 24 O LIG 1 -1.185 2.165 0.114 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 -2.771 0.449 0.209 0.00 0.00 +0.037 A ATOM 26 C LIG 1 -3.033 -0.775 0.827 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -4.357 -1.212 0.979 0.00 0.00 +0.024 A ATOM 28 C LIG 1 -5.453 -0.454 0.534 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -5.155 0.782 -0.063 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -3.839 1.235 -0.222 0.00 0.00 +0.015 A BRANCH 28 31 ATOM 31 N LIG 1 -6.755 -0.896 0.691 0.00 0.00 -0.327 N ATOM 32 C LIG 1 -7.073 -2.322 0.878 0.00 0.00 +0.120 C ATOM 33 C LIG 1 -8.489 -2.658 0.349 0.00 0.00 +0.103 C ATOM 34 N LIG 1 -9.593 -1.852 0.909 0.00 0.00 -0.302 NA ATOM 35 C LIG 1 -10.302 -2.561 1.970 0.00 0.00 +0.105 C ATOM 36 C LIG 1 -9.111 -0.540 1.392 0.00 0.00 +0.103 C ATOM 37 C LIG 1 -7.905 0.021 0.603 0.00 0.00 +0.120 C ENDBRANCH 28 31 ENDBRANCH 23 25 ENDBRANCH 5 21 TORSDOF 8