REMARK Name = BDB012742 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.113 -0.789 -0.600 0.00 0.00 +0.287 C ENDROOT BRANCH 1 2 ATOM 2 P LIG 1 0.031 -1.225 0.767 0.00 0.00 +0.364 P ATOM 3 O LIG 1 0.507 -2.343 1.644 0.00 0.00 -0.256 OA BRANCH 2 4 ATOM 4 O LIG 1 -1.390 -1.525 0.069 0.00 0.00 -0.268 OA BRANCH 4 5 ATOM 5 C LIG 1 -2.338 -2.204 0.871 0.00 0.00 +0.410 C BRANCH 5 6 ATOM 6 O LIG 1 -3.657 -1.874 0.445 0.00 0.00 -0.406 OA BRANCH 6 7 ATOM 7 C LIG 1 -4.192 -2.717 -0.465 0.00 0.00 +0.512 C ATOM 8 O LIG 1 -3.660 -3.711 -0.932 0.00 0.00 -0.203 OA BRANCH 7 9 ATOM 9 O LIG 1 -5.435 -2.265 -0.768 0.00 0.00 -0.431 OA BRANCH 9 10 ATOM 10 C LIG 1 -6.177 -3.043 -1.723 0.00 0.00 +0.174 C ATOM 11 C LIG 1 -6.855 -4.212 -1.016 0.00 0.00 +0.052 C ATOM 12 C LIG 1 -7.216 -2.117 -2.345 0.00 0.00 +0.052 C ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 4 BRANCH 2 13 ATOM 13 O LIG 1 -0.239 0.145 1.578 0.00 0.00 -0.268 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.052 1.145 0.990 0.00 0.00 +0.410 C BRANCH 14 15 ATOM 15 O LIG 1 -2.381 1.023 1.476 0.00 0.00 -0.406 OA BRANCH 15 16 ATOM 16 C LIG 1 -3.287 1.704 0.736 0.00 0.00 +0.512 C ATOM 17 O LIG 1 -3.027 2.407 -0.229 0.00 0.00 -0.203 OA BRANCH 16 18 ATOM 18 O LIG 1 -4.517 1.464 1.246 0.00 0.00 -0.431 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.619 2.083 0.561 0.00 0.00 +0.174 C ATOM 20 C LIG 1 -5.874 3.457 1.169 0.00 0.00 +0.052 C ATOM 21 C LIG 1 -6.831 1.176 0.729 0.00 0.00 +0.052 C ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 2 13 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 O LIG 1 2.484 -0.648 -0.197 0.00 0.00 -0.363 OA BRANCH 22 23 ATOM 23 C LIG 1 2.710 0.421 0.715 0.00 0.00 +0.192 C BRANCH 23 25 ATOM 24 C LIG 1 4.843 0.635 1.965 0.00 0.00 +0.012 C ATOM 25 C LIG 1 4.194 0.674 0.786 0.00 0.00 -0.032 C BRANCH 25 26 ATOM 26 C LIG 1 4.849 0.961 -0.551 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 N LIG 1 6.091 1.714 -0.481 0.00 0.00 -0.311 N ATOM 28 C LIG 1 7.355 1.241 -0.689 0.00 0.00 +0.169 A ATOM 29 C LIG 1 8.170 2.342 -0.554 0.00 0.00 +0.172 A ATOM 30 C LIG 1 9.595 2.151 -0.719 0.00 0.00 +0.280 A ATOM 31 N LIG 1 9.918 0.825 -0.976 0.00 0.00 -0.293 N ATOM 32 H LIG 1 10.894 0.647 -1.144 0.00 0.00 +0.172 HD ATOM 33 C LIG 1 8.999 -0.196 -1.098 0.00 0.00 +0.195 A ATOM 34 O LIG 1 10.450 3.027 -0.652 0.00 0.00 -0.265 OA ATOM 35 N LIG 1 7.448 3.476 -0.279 0.00 0.00 -0.229 NA ATOM 36 N LIG 1 7.710 -0.036 -0.963 0.00 0.00 -0.196 NA ATOM 37 C LIG 1 6.196 3.064 -0.248 0.00 0.00 +0.202 A BRANCH 33 38 ATOM 38 N LIG 1 9.502 -1.428 -1.367 0.00 0.00 -0.329 N ATOM 39 H LIG 1 8.800 -2.152 -1.235 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 10.379 -1.659 -0.918 0.00 0.00 +0.145 HD ENDBRANCH 33 38 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 19