REMARK Name = BDB008221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.860 -0.759 0.270 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.606 -0.480 0.397 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.484 -0.890 -0.283 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.551 -1.358 -1.181 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.534 -0.099 1.568 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 2.974 -0.645 -0.346 0.00 0.00 +0.110 C BRANCH 6 7 ATOM 7 N LIG 1 3.996 0.217 0.287 0.00 0.00 -0.301 N ATOM 8 H LIG 1 4.735 -0.241 0.801 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 3.871 1.581 0.466 0.00 0.00 +0.216 C ATOM 10 O LIG 1 2.905 2.240 0.096 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 5.063 2.203 1.195 0.00 0.00 +0.069 C ATOM 12 C LIG 1 4.787 3.662 1.553 0.00 0.00 +0.017 C ATOM 13 C LIG 1 6.327 2.097 0.344 0.00 0.00 +0.017 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 15 ATOM 14 C LIG 1 2.383 0.907 -2.408 0.00 0.00 +0.006 C ATOM 15 C LIG 1 2.918 -0.419 -1.888 0.00 0.00 +0.032 C ENDBRANCH 6 15 BRANCH 6 16 ATOM 16 C LIG 1 3.406 -2.138 -0.162 0.00 0.00 +0.032 C ATOM 17 C LIG 1 3.498 -2.632 1.281 0.00 0.00 +0.006 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.692 -1.932 -0.283 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -2.872 -2.168 0.393 0.00 0.00 -0.311 N ATOM 20 H LIG 1 -3.163 -1.516 1.110 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.334 -2.580 -1.266 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.836 -3.156 -0.070 0.00 0.00 +0.073 C ATOM 23 C LIG 1 -4.729 -3.619 1.082 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -5.687 -4.731 0.649 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -6.077 -4.663 -0.829 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -6.060 -3.234 -1.353 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -4.673 -2.598 -1.234 0.00 0.00 +0.022 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 28 ATOM 28 C LIG 1 -1.512 0.577 -0.130 0.00 0.00 +0.033 C BRANCH 28 29 ATOM 29 C LIG 1 -0.793 1.794 0.456 0.00 0.00 +0.023 C BRANCH 29 30 ATOM 30 C LIG 1 -1.441 3.110 0.034 0.00 0.00 +0.115 C BRANCH 30 31 ATOM 31 N LIG 1 -0.644 4.220 0.538 0.00 0.00 -0.356 N ATOM 32 H LIG 1 0.353 4.019 0.499 0.00 0.00 +0.162 HD BRANCH 31 33 ATOM 33 C LIG 1 -0.944 5.514 0.297 0.00 0.00 +0.188 C ATOM 34 N LIG 1 -0.072 6.450 0.187 0.00 0.00 -0.269 NA ATOM 35 H LIG 1 0.862 6.049 0.297 0.00 0.00 +0.190 HD BRANCH 33 36 ATOM 36 N LIG 1 -2.251 5.819 0.200 0.00 0.00 -0.370 N ATOM 37 H LIG 1 -2.350 6.829 0.180 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 -2.786 5.426 0.963 0.00 0.00 +0.159 HD ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 14