REMARK Name = BDB019989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.009 0.517 -1.610 0.00 0.00 +0.038 A ATOM 2 C LIG 1 0.281 -0.776 -2.072 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.749 -1.713 -2.230 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.066 -1.323 -1.932 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.361 -0.027 -1.480 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.310 0.892 -1.330 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.459 -3.071 -2.704 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -0.431 -4.191 -1.856 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -0.675 -4.067 -0.378 0.00 0.00 +0.066 C ATOM 10 N LIG 1 -0.178 -5.451 -2.302 0.00 0.00 -0.260 NA ATOM 11 C LIG 1 0.071 -5.612 -3.619 0.00 0.00 +0.111 A ATOM 12 C LIG 1 0.079 -4.573 -4.529 0.00 0.00 +0.020 A ATOM 13 C LIG 1 -0.190 -3.291 -4.063 0.00 0.00 +0.012 A ENDBRANCH 3 7 BRANCH 1 16 ATOM 14 N LIG 1 0.990 2.445 -0.493 0.00 0.00 -0.306 N ATOM 15 H LIG 1 0.261 2.348 0.202 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 1.145 1.464 -1.446 0.00 0.00 +0.244 C ATOM 17 O LIG 1 2.160 1.328 -2.120 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 2.100 3.296 -0.112 0.00 0.00 +0.160 C BRANCH 18 21 ATOM 19 C LIG 1 4.621 1.318 1.918 0.00 0.00 +0.123 A ATOM 20 C LIG 1 3.954 1.873 0.828 0.00 0.00 +0.070 A ATOM 21 C LIG 1 2.866 2.711 1.052 0.00 0.00 +0.062 A ATOM 22 N LIG 1 2.409 2.991 2.300 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 3.076 2.441 3.337 0.00 0.00 +0.114 A ATOM 24 C LIG 1 4.176 1.610 3.201 0.00 0.00 +0.065 A BRANCH 19 26 ATOM 25 C LIG 1 6.380 -0.093 2.674 0.00 0.00 +0.277 C ATOM 26 O LIG 1 5.681 0.516 1.596 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 18 21 ENDBRANCH 14 18 ENDBRANCH 1 16 BRANCH 5 27 ATOM 27 C LIG 1 -3.787 0.370 -1.160 0.00 0.00 +0.159 C BRANCH 27 28 ATOM 28 N LIG 1 -3.937 0.709 0.240 0.00 0.00 -0.313 N ATOM 29 C LIG 1 -3.889 2.002 0.778 0.00 0.00 +0.204 A ATOM 30 N LIG 1 -3.803 3.139 0.187 0.00 0.00 -0.268 NA ATOM 31 H LIG 1 -3.800 3.011 -0.823 0.00 0.00 +0.190 HD ATOM 32 N LIG 1 -3.938 1.800 2.160 0.00 0.00 -0.320 N ATOM 33 C LIG 1 -3.804 2.869 3.118 0.00 0.00 +0.152 C ATOM 34 C LIG 1 -3.970 0.444 2.442 0.00 0.00 +0.106 A ATOM 35 C LIG 1 -3.974 -0.220 1.278 0.00 0.00 +0.107 A ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 7