REMARK Name = BDB011329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.074 0.144 0.889 0.00 0.00 +0.057 A ATOM 2 N LIG 1 1.204 -0.078 -0.190 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.045 -0.247 0.334 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.421 -0.535 -0.154 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.130 -0.641 1.155 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.273 -0.462 2.266 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.499 -0.605 3.455 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.020 -0.197 1.697 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.335 0.067 2.068 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.490 -0.891 1.275 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.287 -0.169 2.355 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -3.820 0.801 2.949 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.601 -0.613 2.546 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.396 0.008 3.592 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.220 -1.478 1.660 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.559 -1.990 0.617 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.334 -3.042 -0.502 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.160 -1.699 0.433 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 6.157 0.945 0.584 0.00 0.00 +0.321 A ATOM 20 N LIG 1 5.779 -0.325 0.373 0.00 0.00 -0.159 NA ATOM 21 C LIG 1 4.457 -0.571 0.482 0.00 0.00 +0.230 A ATOM 22 C LIG 1 3.509 0.400 0.769 0.00 0.00 +0.078 A ATOM 23 C LIG 1 4.027 1.662 0.971 0.00 0.00 +0.131 A ATOM 24 N LIG 1 5.338 1.963 0.876 0.00 0.00 -0.202 NA BRANCH 19 26 ATOM 25 C LIG 1 8.338 0.180 0.246 0.00 0.00 +0.280 C ATOM 26 O LIG 1 7.487 1.291 0.490 0.00 0.00 -0.466 OA ENDBRANCH 19 26 BRANCH 21 27 ATOM 27 O LIG 1 4.001 -1.860 0.260 0.00 0.00 -0.479 OA ATOM 28 C LIG 1 5.045 -2.816 0.113 0.00 0.00 +0.279 C ENDBRANCH 21 27 ENDBRANCH 1 22 BRANCH 4 29 ATOM 29 C LIG 1 -2.026 0.552 -1.027 0.00 0.00 -0.021 A ATOM 30 C LIG 1 -2.546 0.232 -2.292 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.126 1.218 -3.096 0.00 0.00 +0.019 A ATOM 32 C LIG 1 -3.201 2.539 -2.646 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.697 2.870 -1.386 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -2.117 1.884 -0.583 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 C LIG 1 -3.798 3.547 -3.472 0.00 0.00 +0.099 C ATOM 36 N LIG 1 -4.279 4.358 -4.149 0.00 0.00 -0.191 NA ENDBRANCH 32 35 ENDBRANCH 4 29 BRANCH 2 37 ATOM 37 C LIG 1 1.607 -0.120 -1.597 0.00 0.00 +0.081 C ATOM 38 C LIG 1 1.314 1.193 -2.319 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.061 -1.330 -2.353 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 7