REMARK Name = BDB049128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.247 2.546 -0.757 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -2.282 1.611 -0.841 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -3.450 1.728 -0.040 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -4.461 0.744 -0.125 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -4.351 -0.323 -1.015 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.241 -0.425 -1.840 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -3.631 2.896 0.940 0.00 0.00 -0.007 C ATOM 8 C LIG 1 -3.416 2.380 2.379 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -5.041 3.523 0.851 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -2.627 4.017 0.616 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -2.229 0.535 -1.752 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -1.239 3.456 0.387 0.00 0.00 +0.106 C ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -5.416 -1.361 -1.067 0.00 0.00 +0.117 C ATOM 14 N LIG 1 -6.155 -1.590 -2.117 0.00 0.00 -0.084 NA BRANCH 13 15 ATOM 15 C LIG 1 -5.659 -2.185 0.164 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.906 -2.801 0.334 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -7.166 -3.569 1.472 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.180 -3.731 2.443 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.933 -3.131 2.278 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -4.669 -2.362 1.141 0.00 0.00 +0.010 A ENDBRANCH 13 15 BRANCH 14 21 ATOM 21 O LIG 1 -5.866 -0.718 -3.175 0.00 0.00 -0.397 OA ATOM 22 C LIG 1 -6.729 -1.027 -4.261 0.00 0.00 +0.313 C ENDBRANCH 14 21 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 C LIG 1 0.052 2.341 -1.421 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 C LIG 1 0.936 1.317 -0.696 0.00 0.00 +0.248 C BRANCH 24 25 ATOM 25 O LIG 1 2.197 1.255 -1.369 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 5.197 -1.359 -0.089 0.00 0.00 -0.044 A ATOM 27 C LIG 1 3.986 -1.326 0.615 0.00 0.00 +0.007 A ATOM 28 C LIG 1 2.955 -0.464 0.222 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.120 0.373 -0.881 0.00 0.00 +0.121 A ATOM 30 C LIG 1 4.324 0.338 -1.587 0.00 0.00 +0.046 A ATOM 31 C LIG 1 5.355 -0.521 -1.199 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 6.315 -2.284 0.341 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 7.541 -1.507 0.860 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 8.111 -2.282 2.062 0.00 0.00 +0.334 C ATOM 35 O LIG 1 9.113 -2.981 2.045 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 7.383 -2.110 3.197 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 6.621 -1.507 3.102 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 O LIG 1 8.441 -1.336 -0.236 0.00 0.00 -0.365 OA BRANCH 38 40 ATOM 39 C LIG 1 10.372 -0.312 -1.188 0.00 0.00 +0.034 C ATOM 40 C LIG 1 9.514 -0.443 0.055 0.00 0.00 +0.157 C ENDBRANCH 38 40 ENDBRANCH 33 38 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13