REMARK Name = BDB041322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.730 3.428 -2.774 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 0.049 2.712 -2.051 0.00 0.00 +0.249 A ATOM 3 N LIG 1 -1.320 2.802 -1.996 0.00 0.00 -0.328 N ATOM 4 H LIG 1 -1.737 3.499 -2.602 0.00 0.00 +0.168 HD ATOM 5 C LIG 1 -2.106 2.019 -1.188 0.00 0.00 +0.097 A ATOM 6 C LIG 1 -1.546 1.101 -0.385 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -0.099 0.905 -0.388 0.00 0.00 +0.001 A ATOM 8 C LIG 1 0.458 -0.144 0.464 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -0.403 -0.871 1.204 0.00 0.00 +0.122 A ATOM 10 N LIG 1 -1.769 -0.720 1.260 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -2.350 0.209 0.539 0.00 0.00 +0.128 A ATOM 12 C LIG 1 0.667 1.681 -1.180 0.00 0.00 +0.079 A ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 1.890 -0.478 0.569 0.00 0.00 -0.016 A ATOM 14 C LIG 1 2.461 -1.420 -0.293 0.00 0.00 +0.009 A ATOM 15 C LIG 1 3.822 -1.720 -0.206 0.00 0.00 +0.005 A ATOM 16 C LIG 1 4.637 -1.081 0.740 0.00 0.00 -0.033 A ATOM 17 C LIG 1 4.056 -0.143 1.606 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.695 0.159 1.521 0.00 0.00 +0.009 A BRANCH 16 19 ATOM 19 C LIG 1 6.113 -1.405 0.832 0.00 0.00 +0.119 C BRANCH 19 20 ATOM 20 N LIG 1 7.026 -0.607 0.019 0.00 0.00 -0.298 NA ATOM 21 C LIG 1 7.076 0.817 0.323 0.00 0.00 +0.085 C ATOM 22 C LIG 1 7.957 1.359 -0.795 0.00 0.00 +0.017 C ATOM 23 C LIG 1 7.809 0.362 -1.941 0.00 0.00 +0.017 C ATOM 24 C LIG 1 6.850 -0.702 -1.424 0.00 0.00 +0.085 C ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 8 13 BRANCH 11 25 ATOM 25 N LIG 1 -3.723 0.352 0.645 0.00 0.00 -0.324 N ATOM 26 H LIG 1 -4.084 1.280 0.463 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -4.477 -0.339 1.678 0.00 0.00 +0.141 C BRANCH 27 28 ATOM 28 C LIG 1 -5.946 -0.194 1.400 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -6.567 -0.843 0.336 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -5.988 -1.712 -0.719 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -7.282 -2.271 -1.312 0.00 0.00 +0.234 C ATOM 32 O LIG 1 -8.369 -1.364 -1.013 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -7.921 -0.671 0.081 0.00 0.00 +0.124 A ATOM 34 C LIG 1 -8.718 0.145 0.857 0.00 0.00 +0.049 A ATOM 35 C LIG 1 -8.121 0.801 1.934 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -6.754 0.628 2.194 0.00 0.00 +0.129 A ATOM 37 F LIG 1 -6.215 1.291 3.228 0.00 0.00 -0.205 F ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 11 25 TORSDOF 6