REMARK Name = BDB045233 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.278 0.238 1.470 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.489 -0.916 1.505 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.814 1.372 1.357 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.907 0.229 0.527 0.00 0.00 +0.163 A ATOM 5 C LIG 1 5.507 0.187 1.793 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.724 0.218 2.950 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.333 0.214 2.845 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.739 0.160 1.580 0.00 0.00 +0.041 A ATOM 9 C LIG 1 3.516 0.198 0.419 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 6.867 0.216 1.965 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 7.448 -1.037 1.605 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 5.703 0.243 -0.587 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.527 1.409 -1.407 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 6.296 2.614 -0.860 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 7.802 2.383 -0.827 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 9.687 2.028 -2.196 0.00 0.00 +0.193 C ATOM 17 O LIG 1 8.284 2.257 -2.166 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.939 -2.329 1.492 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.686 -2.748 2.756 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.697 -2.724 0.226 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.965 -0.705 1.444 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -1.543 -0.873 0.039 0.00 0.00 +0.050 C ATOM 23 C LIG 1 -3.057 -0.662 0.011 0.00 0.00 +0.138 C ATOM 24 C LIG 1 -3.321 -0.302 -1.462 0.00 0.00 +0.112 C ATOM 25 N LIG 1 -2.015 -0.002 -2.072 0.00 0.00 -0.313 NA ATOM 26 H LIG 1 -2.063 0.844 -2.639 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -1.069 0.164 -0.966 0.00 0.00 +0.088 C BRANCH 23 28 ATOM 28 O LIG 1 -3.706 -1.859 0.438 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.998 -1.645 1.006 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 -6.055 -1.365 -0.032 0.00 0.00 -0.020 A ATOM 31 C LIG 1 -6.783 -0.161 -0.007 0.00 0.00 +0.032 A ATOM 32 C LIG 1 -7.770 0.106 -0.971 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -8.020 -0.854 -1.963 0.00 0.00 +0.026 A ATOM 34 C LIG 1 -7.302 -2.053 -1.989 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.328 -2.309 -1.028 0.00 0.00 +0.006 A BRANCH 32 36 ATOM 36 N LIG 1 -8.510 1.332 -0.940 0.00 0.00 -0.323 N ATOM 37 C LIG 1 -9.518 1.712 -1.809 0.00 0.00 +0.091 A ATOM 38 C LIG 1 -9.992 2.956 -1.451 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -9.257 3.371 -0.326 0.00 0.00 +0.019 A ATOM 40 C LIG 1 -8.361 2.367 -0.031 0.00 0.00 +0.091 A ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14