REMARK Name = BDB063922 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.575 0.825 0.932 0.00 0.00 +0.188 C ATOM 2 N LIG 1 0.738 1.174 2.228 0.00 0.00 -0.253 N ATOM 3 H LIG 1 0.045 1.533 2.858 0.00 0.00 +0.158 HD ATOM 4 C LIG 1 2.039 1.004 2.571 0.00 0.00 +0.269 C ATOM 5 O LIG 1 2.574 1.215 3.640 0.00 0.00 -0.268 OA ATOM 6 C LIG 1 2.637 0.498 1.306 0.00 0.00 +0.130 C ATOM 7 C LIG 1 3.933 0.176 1.216 0.00 0.00 +0.041 C ATOM 8 N LIG 1 1.658 0.420 0.339 0.00 0.00 -0.213 NA ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 4.632 -0.346 0.031 0.00 0.00 -0.022 A ATOM 10 C LIG 1 5.691 -1.247 0.231 0.00 0.00 +0.025 A ATOM 11 C LIG 1 6.394 -1.732 -0.887 0.00 0.00 +0.039 A ATOM 12 C LIG 1 6.079 -1.335 -2.188 0.00 0.00 +0.078 A ATOM 13 N LIG 1 6.859 -1.895 -3.188 0.00 0.00 -0.247 NA ATOM 14 C LIG 1 7.745 -2.701 -2.649 0.00 0.00 +0.157 A ATOM 15 C LIG 1 5.027 -0.419 -2.375 0.00 0.00 +0.029 A ATOM 16 S LIG 1 7.712 -2.842 -0.944 0.00 0.00 -0.075 S ATOM 17 C LIG 1 4.321 0.069 -1.267 0.00 0.00 +0.010 A ENDBRANCH 7 9 BRANCH 1 18 ATOM 18 N LIG 1 -0.626 0.900 0.309 0.00 0.00 -0.312 N ATOM 19 H LIG 1 -0.612 0.474 -0.618 0.00 0.00 +0.149 HD BRANCH 18 20 ATOM 20 C LIG 1 -1.945 0.851 0.942 0.00 0.00 +0.099 C BRANCH 20 21 ATOM 21 C LIG 1 -2.214 -0.601 1.397 0.00 0.00 +0.027 C BRANCH 21 23 ATOM 22 C LIG 1 -4.730 -1.111 1.304 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -3.503 -0.899 2.191 0.00 0.00 -0.015 C ATOM 24 C LIG 1 -3.790 0.127 3.286 0.00 0.00 +0.007 C ENDBRANCH 21 23 ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 C LIG 1 -2.967 1.411 -0.065 0.00 0.00 +0.182 C BRANCH 25 26 ATOM 26 O LIG 1 -3.127 0.502 -1.157 0.00 0.00 -0.375 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.003 1.006 -2.181 0.00 0.00 +0.119 C ATOM 28 C LIG 1 -3.334 1.697 -3.335 0.00 0.00 +0.034 C ATOM 29 C LIG 1 -3.884 0.311 -3.507 0.00 0.00 +0.034 C ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 20 25 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 8