REMARK Name = BDB048699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.065 1.464 -2.145 0.00 0.00 -0.281 N ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.380 2.712 -1.732 0.00 0.00 +0.291 A ATOM 3 O LIG 1 0.593 3.676 -1.805 0.00 0.00 -0.424 OA ATOM 4 C LIG 1 -0.003 4.795 -1.308 0.00 0.00 +0.157 A ATOM 5 C LIG 1 -1.300 4.464 -0.963 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -2.132 5.451 -0.421 0.00 0.00 +0.077 A ATOM 7 C LIG 1 -1.595 6.732 -0.258 0.00 0.00 +0.119 A ATOM 8 C LIG 1 -0.278 7.038 -0.618 0.00 0.00 +0.049 A ATOM 9 C LIG 1 0.562 6.057 -1.161 0.00 0.00 +0.052 A ATOM 10 N LIG 1 -1.527 3.141 -1.241 0.00 0.00 -0.195 NA BRANCH 7 11 ATOM 11 O LIG 1 -2.415 7.688 0.272 0.00 0.00 -0.507 OA ATOM 12 H LIG 1 -1.923 8.522 0.347 0.00 0.00 +0.292 HD ENDBRANCH 7 11 ENDBRANCH 1 2 BRANCH 1 13 ATOM 13 C LIG 1 1.183 1.189 -2.846 0.00 0.00 +0.144 C BRANCH 13 16 ATOM 14 C LIG 1 3.158 -0.665 -0.148 0.00 0.00 +0.122 A ATOM 15 C LIG 1 2.465 0.331 -0.841 0.00 0.00 +0.050 A ATOM 16 C LIG 1 1.981 0.114 -2.142 0.00 0.00 -0.027 A ATOM 17 C LIG 1 2.243 -1.113 -2.761 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.962 -2.099 -2.087 0.00 0.00 +0.004 A ATOM 19 C LIG 1 3.418 -1.876 -0.784 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 3.527 -0.317 1.118 0.00 0.00 -0.478 OA BRANCH 20 21 ATOM 21 C LIG 1 3.729 -1.311 2.123 0.00 0.00 +0.281 C BRANCH 21 23 ATOM 22 C LIG 1 1.237 -1.377 2.684 0.00 0.00 +0.008 C ATOM 23 C LIG 1 2.489 -2.192 2.380 0.00 0.00 +0.053 C ENDBRANCH 21 23 BRANCH 21 24 ATOM 24 C LIG 1 5.039 -2.105 2.022 0.00 0.00 +0.346 C ATOM 25 O LIG 1 5.960 -1.925 1.241 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 5.158 -3.065 2.966 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 6.048 -3.443 2.802 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 -1.104 0.438 -2.116 0.00 0.00 +0.113 C BRANCH 28 29 ATOM 29 C LIG 1 -1.243 -0.166 -0.719 0.00 0.00 +0.060 C BRANCH 29 30 ATOM 30 C LIG 1 -2.337 -1.227 -0.680 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 O LIG 1 -2.362 -1.781 0.636 0.00 0.00 -0.492 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.268 -2.775 0.878 0.00 0.00 +0.121 A ATOM 33 C LIG 1 -4.188 -3.291 -0.035 0.00 0.00 +0.045 A ATOM 34 C LIG 1 -5.061 -4.313 0.350 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -5.020 -4.823 1.647 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.104 -4.311 2.562 0.00 0.00 +0.004 A ATOM 37 C LIG 1 -3.232 -3.291 2.177 0.00 0.00 +0.045 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 14