REMARK Name = BDB031202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.825 -0.410 -0.063 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -1.301 0.481 0.002 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.160 0.969 -0.005 0.00 0.00 +0.143 A ATOM 4 C LIG 1 0.576 -0.315 -0.037 0.00 0.00 +0.076 A ATOM 5 C LIG 1 1.423 -1.427 -0.047 0.00 0.00 +0.032 A ATOM 6 C LIG 1 2.823 -1.289 -0.025 0.00 0.00 -0.027 A ATOM 7 C LIG 1 3.682 -2.524 -0.043 0.00 0.00 +0.046 C ATOM 8 C LIG 1 3.400 -0.006 0.011 0.00 0.00 +0.036 A ATOM 9 C LIG 1 2.553 1.114 0.021 0.00 0.00 +0.071 A BRANCH 8 10 ATOM 10 N LIG 1 4.802 0.121 0.060 0.00 0.00 -0.329 N ATOM 11 C LIG 1 5.385 1.023 -0.929 0.00 0.00 +0.106 C ATOM 12 C LIG 1 6.873 0.700 -1.069 0.00 0.00 +0.038 C ATOM 13 C LIG 1 7.539 0.235 0.253 0.00 0.00 +0.059 C ATOM 14 C LIG 1 6.748 0.810 1.443 0.00 0.00 +0.038 C ATOM 15 C LIG 1 5.291 0.327 1.433 0.00 0.00 +0.106 C BRANCH 13 16 ATOM 16 N LIG 1 8.986 0.591 0.242 0.00 0.00 -0.305 NA ATOM 17 C LIG 1 9.710 -0.156 -0.798 0.00 0.00 +0.104 C ATOM 18 C LIG 1 9.646 0.359 1.530 0.00 0.00 +0.104 C ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 3 20 ATOM 19 C LIG 1 0.798 3.330 -0.057 0.00 0.00 +0.277 C ATOM 20 O LIG 1 0.263 2.016 0.007 0.00 0.00 -0.493 OA ENDBRANCH 3 20 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -1.734 -1.444 -0.227 0.00 0.00 +0.221 A ATOM 22 N LIG 1 -3.026 -1.082 -0.164 0.00 0.00 -0.198 NA ATOM 23 C LIG 1 -3.984 -2.019 -0.337 0.00 0.00 +0.142 A ATOM 24 C LIG 1 -3.647 -3.345 -0.568 0.00 0.00 +0.076 A ATOM 25 BR LIG 1 -4.910 -4.729 -0.801 0.00 0.00 -0.045 Br ATOM 26 C LIG 1 -2.304 -3.630 -0.613 0.00 0.00 +0.133 A ATOM 27 N LIG 1 -1.340 -2.706 -0.446 0.00 0.00 -0.221 NA BRANCH 23 28 ATOM 28 N LIG 1 -5.352 -1.656 -0.252 0.00 0.00 -0.298 N ATOM 29 H LIG 1 -5.864 -2.094 -1.031 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.934 -0.442 0.178 0.00 0.00 +0.043 A ATOM 31 C LIG 1 -7.198 -0.043 -0.306 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -7.797 1.134 0.186 0.00 0.00 +0.016 A ATOM 33 C LIG 1 -7.174 1.913 1.165 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -7.806 3.182 1.656 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -5.927 1.516 1.643 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.327 0.347 1.166 0.00 0.00 +0.024 A BRANCH 31 37 ATOM 37 P LIG 1 -8.049 -0.993 -1.538 0.00 0.00 +0.112 P ATOM 38 O LIG 1 -7.262 -2.151 -2.112 0.00 0.00 -0.317 OA ATOM 39 C LIG 1 -8.586 0.085 -2.872 0.00 0.00 +0.086 C ATOM 40 C LIG 1 -9.594 -1.593 -0.846 0.00 0.00 +0.086 C ENDBRANCH 31 37 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 1 21 TORSDOF 8