REMARK Name = BDB048674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.219 0.672 -0.994 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.123 1.643 -1.272 0.00 0.00 +0.292 A ATOM 3 O LIG 1 -0.690 2.944 -1.280 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -1.812 3.671 -1.544 0.00 0.00 +0.161 A ATOM 5 C LIG 1 -2.867 2.787 -1.686 0.00 0.00 +0.152 A ATOM 6 C LIG 1 -4.143 3.308 -1.961 0.00 0.00 +0.146 A ATOM 7 C LIG 1 -4.293 4.697 -2.083 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -3.192 5.552 -1.931 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.912 5.053 -1.655 0.00 0.00 +0.049 A ATOM 10 N LIG 1 -2.412 1.503 -1.514 0.00 0.00 -0.192 NA BRANCH 6 11 ATOM 11 O LIG 1 -5.225 2.474 -2.109 0.00 0.00 -0.505 OA ATOM 12 H LIG 1 -6.014 3.010 -2.297 0.00 0.00 +0.292 HD ENDBRANCH 6 11 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 1.207 0.940 -1.130 0.00 0.00 +0.144 C BRANCH 13 16 ATOM 14 C LIG 1 3.734 -1.142 0.833 0.00 0.00 +0.122 A ATOM 15 C LIG 1 3.008 -0.602 -0.231 0.00 0.00 +0.050 A ATOM 16 C LIG 1 1.989 0.330 0.016 0.00 0.00 -0.027 A ATOM 17 C LIG 1 1.710 0.697 1.344 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.418 0.127 2.404 0.00 0.00 +0.004 A ATOM 19 C LIG 1 3.427 -0.800 2.149 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 4.719 -2.069 0.624 0.00 0.00 -0.478 OA BRANCH 20 21 ATOM 21 C LIG 1 5.896 -1.484 0.051 0.00 0.00 +0.281 C BRANCH 21 23 ATOM 22 C LIG 1 7.216 -1.995 2.163 0.00 0.00 +0.008 C ATOM 23 C LIG 1 7.114 -2.197 0.656 0.00 0.00 +0.053 C ENDBRANCH 21 23 BRANCH 21 24 ATOM 24 C LIG 1 5.948 -1.639 -1.478 0.00 0.00 +0.346 C ATOM 25 O LIG 1 5.204 -2.345 -2.146 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 6.912 -0.880 -2.065 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 7.440 -0.336 -1.451 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 13 16 ENDBRANCH 1 13 BRANCH 1 28 ATOM 28 C LIG 1 -0.677 -0.712 -1.150 0.00 0.00 +0.113 C BRANCH 28 29 ATOM 29 C LIG 1 -1.456 -1.162 0.088 0.00 0.00 +0.060 C BRANCH 29 30 ATOM 30 C LIG 1 -2.354 -2.352 -0.237 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 O LIG 1 -3.158 -2.712 0.889 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 -4.367 -2.089 1.040 0.00 0.00 +0.121 A ATOM 33 C LIG 1 -4.823 -0.982 0.322 0.00 0.00 +0.045 A ATOM 34 C LIG 1 -6.079 -0.432 0.599 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -6.888 -0.989 1.589 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.440 -2.094 2.309 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -5.182 -2.637 2.036 0.00 0.00 +0.045 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 14