REMARK Name = BDB010214 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.571 -1.403 0.254 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.472 -0.568 0.447 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.216 -0.596 1.651 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.217 0.327 1.684 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.232 0.872 0.491 0.00 0.00 +0.201 A ATOM 6 N LIG 1 -0.079 -1.418 2.670 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.098 -2.229 2.385 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.194 0.392 -0.286 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -1.847 -2.263 1.255 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -1.488 -3.214 3.418 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.478 -4.081 3.148 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.014 -4.141 2.299 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.634 -4.847 4.235 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.451 -5.745 4.367 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -1.722 -4.450 5.180 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -0.983 -3.367 4.599 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 1 17 ATOM 17 N LIG 1 -2.362 -1.377 -0.891 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -2.436 -0.443 -1.275 0.00 0.00 +0.148 HD BRANCH 17 20 ATOM 19 C LIG 1 -3.443 -3.552 -1.217 0.00 0.00 +0.028 C ATOM 20 C LIG 1 -3.650 -2.080 -0.853 0.00 0.00 +0.072 C BRANCH 20 21 ATOM 21 C LIG 1 -4.604 -1.450 -1.875 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -6.100 -1.868 -1.794 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -6.456 -0.414 -2.164 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -5.093 -0.004 -1.571 0.00 0.00 +0.005 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 1 17 BRANCH 5 25 ATOM 25 N LIG 1 2.065 1.853 0.051 0.00 0.00 -0.304 N ATOM 26 C LIG 1 2.337 2.905 1.035 0.00 0.00 +0.132 C BRANCH 25 27 ATOM 27 C LIG 1 3.216 1.451 -0.778 0.00 0.00 +0.109 C BRANCH 27 28 ATOM 28 C LIG 1 4.476 1.014 -0.018 0.00 0.00 +0.034 C BRANCH 28 29 ATOM 29 C LIG 1 4.402 -0.427 0.504 0.00 0.00 +0.086 C BRANCH 29 30 ATOM 30 N LIG 1 5.609 -0.972 1.125 0.00 0.00 -0.302 NA ATOM 31 C LIG 1 6.796 -1.044 0.285 0.00 0.00 +0.084 C ATOM 32 C LIG 1 7.885 -1.427 1.278 0.00 0.00 +0.017 C ATOM 33 C LIG 1 7.371 -0.963 2.638 0.00 0.00 +0.017 C ATOM 34 C LIG 1 6.026 -0.309 2.355 0.00 0.00 +0.084 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 5 25 BRANCH 8 35 ATOM 35 C LIG 1 -0.117 0.836 -1.635 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 -0.963 2.091 -1.687 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -2.018 2.341 -0.797 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -2.797 3.497 -0.914 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -2.541 4.433 -1.925 0.00 0.00 +0.055 A ATOM 40 C LIG 1 -1.497 4.181 -2.823 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -0.721 3.025 -2.708 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -3.383 5.678 -2.072 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -4.213 5.615 -3.149 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -2.634 6.802 -2.243 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -4.182 5.923 -0.998 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 12