REMARK Name = BDB006280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.724 0.056 -0.396 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.738 -0.088 0.612 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.374 -0.563 -0.056 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.763 -1.055 0.122 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.111 -1.490 -1.253 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.027 -1.372 -2.159 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.937 -1.780 -3.305 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.025 -0.765 -1.370 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.285 -0.435 -1.594 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.361 -1.976 -1.607 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -3.941 -1.629 -2.970 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -3.464 -0.769 -3.702 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -5.119 -2.260 -3.304 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -5.486 -2.031 -4.221 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -5.849 -3.029 -2.435 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -5.411 -3.236 -1.188 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.318 -4.169 -0.064 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.136 -2.695 -0.771 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 22 ATOM 19 C LIG 1 5.410 1.927 -0.246 0.00 0.00 +0.218 A ATOM 20 N LIG 1 5.278 0.870 -1.051 0.00 0.00 -0.178 NA ATOM 21 C LIG 1 4.071 0.262 -1.096 0.00 0.00 +0.245 A ATOM 22 C LIG 1 2.997 0.662 -0.328 0.00 0.00 +0.145 A ATOM 23 C LIG 1 3.237 1.760 0.463 0.00 0.00 +0.147 A ATOM 24 N LIG 1 4.427 2.393 0.533 0.00 0.00 -0.221 NA BRANCH 19 26 ATOM 25 C LIG 1 7.788 1.790 -0.338 0.00 0.00 +0.128 C ATOM 26 N LIG 1 6.612 2.612 -0.165 0.00 0.00 -0.316 N ATOM 27 H LIG 1 6.576 3.153 0.692 0.00 0.00 +0.149 HD ENDBRANCH 19 26 BRANCH 21 28 ATOM 28 O LIG 1 3.984 -0.904 -1.826 0.00 0.00 -0.478 OA ATOM 29 C LIG 1 4.932 -0.975 -2.884 0.00 0.00 +0.279 C ENDBRANCH 21 28 ENDBRANCH 1 22 BRANCH 4 30 ATOM 30 C LIG 1 -2.610 0.101 0.615 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -3.274 -0.008 1.849 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -4.086 1.029 2.320 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -4.254 2.191 1.562 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.610 2.309 0.328 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.800 1.272 -0.143 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -5.085 3.253 2.048 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -5.759 4.108 2.449 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.982 0.118 2.086 0.00 0.00 +0.032 C ATOM 39 C LIG 1 0.247 1.346 2.622 0.00 0.00 +0.014 C ATOM 40 C LIG 1 0.595 -1.127 2.892 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7