REMARK Name = BDB006258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.425 -0.372 0.595 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.625 0.248 -0.390 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.625 -0.312 -0.205 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.012 -0.342 -0.732 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.699 -1.187 0.275 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.821 -1.676 1.277 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.036 -2.495 2.155 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.545 -1.077 0.948 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.653 -1.049 1.510 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.059 -1.461 0.242 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.838 -1.517 1.550 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.356 -1.074 2.591 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.150 -1.996 1.462 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.925 -2.119 2.686 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.788 -2.167 0.246 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.146 -1.954 -0.908 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.945 -2.137 -2.421 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.747 -1.604 -0.905 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.753 -0.560 -0.186 0.00 0.00 +0.245 A ATOM 20 C LIG 1 2.815 -0.398 0.799 0.00 0.00 +0.145 A ATOM 21 C LIG 1 3.320 -0.362 2.076 0.00 0.00 +0.147 A ATOM 22 N LIG 1 4.640 -0.373 2.355 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 5.500 -0.467 1.329 0.00 0.00 +0.220 A ATOM 24 N LIG 1 5.081 -0.575 0.057 0.00 0.00 -0.178 NA BRANCH 23 25 ATOM 25 N LIG 1 6.871 -0.435 1.588 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.228 -0.747 2.963 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.695 -1.028 0.548 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 4.394 -1.067 -2.388 0.00 0.00 +0.279 C ATOM 29 O LIG 1 3.329 -0.830 -1.470 0.00 0.00 -0.478 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.519 1.086 -0.782 0.00 0.00 -0.022 A ATOM 31 C LIG 1 -2.744 1.695 -2.029 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.217 3.008 -2.109 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -3.479 3.734 -0.944 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -3.266 3.141 0.302 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -2.791 1.828 0.383 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -3.966 5.080 -1.029 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -4.359 6.169 -1.107 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.975 1.386 -1.324 0.00 0.00 +0.032 C ATOM 39 C LIG 1 1.020 0.957 -2.790 0.00 0.00 +0.014 C ATOM 40 C LIG 1 2.171 2.250 -0.938 0.00 0.00 +0.014 C ENDBRANCH 2 38 TORSDOF 7