REMARK Name = BDB003240 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.847 1.020 0.244 0.00 0.00 +0.039 A ATOM 2 C LIG 1 3.134 0.483 0.098 0.00 0.00 +0.036 A ATOM 3 C LIG 1 4.239 1.104 0.694 0.00 0.00 +0.034 A ATOM 4 C LIG 1 4.039 2.277 1.425 0.00 0.00 +0.023 A ATOM 5 C LIG 1 2.760 2.829 1.554 0.00 0.00 +0.003 A ATOM 6 C LIG 1 1.663 2.206 0.963 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -0.468 0.324 0.337 0.00 0.00 -0.282 N ATOM 8 H LIG 1 -0.416 0.705 1.272 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 0.704 0.314 -0.399 0.00 0.00 +0.248 C ATOM 10 O LIG 1 0.890 -0.234 -1.477 0.00 0.00 -0.270 OA BRANCH 7 14 ATOM 11 C LIG 1 -4.269 -1.269 -0.618 0.00 0.00 +0.059 A ATOM 12 C LIG 1 -4.012 -0.689 0.630 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -2.743 -0.172 0.917 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -1.714 -0.226 -0.032 0.00 0.00 +0.034 A ATOM 15 C LIG 1 -1.975 -0.801 -1.276 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -3.244 -1.320 -1.568 0.00 0.00 +0.017 A BRANCH 11 17 ATOM 17 C LIG 1 -5.599 -1.829 -0.983 0.00 0.00 +0.339 C ATOM 18 O LIG 1 -5.848 -2.326 -2.070 0.00 0.00 -0.245 OA BRANCH 17 19 ATOM 19 O LIG 1 -6.470 -1.693 0.049 0.00 0.00 -0.461 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.799 -2.178 -0.185 0.00 0.00 +0.232 C BRANCH 20 21 ATOM 21 C LIG 1 -8.672 -1.127 -0.870 0.00 0.00 +0.041 C BRANCH 21 22 ATOM 22 C LIG 1 -9.115 0.020 0.048 0.00 0.00 +0.003 C BRANCH 22 24 ATOM 23 C LIG 1 -7.265 1.681 -0.532 0.00 0.00 +0.004 C ATOM 24 C LIG 1 -8.014 0.946 0.568 0.00 0.00 -0.003 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 7 14 ENDBRANCH 1 9 BRANCH 3 25 ATOM 25 N LIG 1 5.498 0.487 0.514 0.00 0.00 -0.281 N ATOM 26 H LIG 1 5.474 -0.363 -0.053 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 6.723 0.934 0.963 0.00 0.00 +0.249 C ATOM 28 O LIG 1 6.929 1.956 1.613 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 7.912 0.081 0.671 0.00 0.00 +0.051 A ATOM 30 C LIG 1 8.165 -0.567 -0.544 0.00 0.00 +0.071 A ATOM 31 C LIG 1 9.342 -1.312 -0.731 0.00 0.00 +0.016 A ATOM 32 C LIG 1 10.284 -1.397 0.292 0.00 0.00 +0.001 A ATOM 33 C LIG 1 10.056 -0.740 1.499 0.00 0.00 +0.001 A ATOM 34 C LIG 1 8.883 -0.005 1.685 0.00 0.00 +0.014 A BRANCH 30 35 ATOM 35 C LIG 1 7.222 -0.520 -1.665 0.00 0.00 +0.338 C ATOM 36 O LIG 1 6.119 -1.034 -1.598 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 7.714 0.132 -2.733 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 8.584 0.557 -2.596 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 30 35 ENDBRANCH 27 29 ENDBRANCH 3 25 TORSDOF 12