REMARK Name = BDB007769 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.226 1.467 1.466 0.00 0.00 +0.263 C ATOM 2 N LIG 1 1.119 1.744 1.376 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.376 2.609 0.905 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.703 0.587 2.174 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -3.206 2.968 -0.165 0.00 0.00 +0.123 A ATOM 6 N LIG 1 -2.633 3.929 -0.908 0.00 0.00 -0.221 NA ATOM 7 C LIG 1 -1.298 4.045 -0.845 0.00 0.00 +0.224 A ATOM 8 N LIG 1 -0.477 3.288 -0.115 0.00 0.00 -0.231 NA ATOM 9 C LIG 1 -1.101 2.341 0.623 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -2.465 2.143 0.642 0.00 0.00 +0.076 A BRANCH 5 11 ATOM 11 N LIG 1 -4.586 2.916 -0.259 0.00 0.00 -0.326 N ATOM 12 H LIG 1 -4.830 3.648 -0.928 0.00 0.00 +0.148 HD BRANCH 11 16 ATOM 13 N LIG 1 -5.714 -1.212 -0.634 0.00 0.00 -0.181 NA ATOM 14 C LIG 1 -5.181 -0.586 0.606 0.00 0.00 +0.111 C ATOM 15 C LIG 1 -5.621 0.866 0.727 0.00 0.00 +0.039 C ATOM 16 C LIG 1 -5.308 1.666 -0.543 0.00 0.00 +0.074 C ATOM 17 C LIG 1 -4.662 0.824 -1.646 0.00 0.00 +0.039 C ATOM 18 C LIG 1 -5.488 -0.433 -1.883 0.00 0.00 +0.111 C BRANCH 13 20 ATOM 19 C LIG 1 -7.212 -3.118 -1.831 0.00 0.00 +0.215 C ATOM 20 S LIG 1 -7.237 -1.962 -0.476 0.00 0.00 +0.029 S ATOM 21 O LIG 1 -7.243 -2.725 0.752 0.00 0.00 -0.158 OA ATOM 22 O LIG 1 -8.244 -0.956 -0.738 0.00 0.00 -0.158 OA ENDBRANCH 13 20 ENDBRANCH 11 16 ENDBRANCH 5 11 ENDBRANCH 1 9 BRANCH 2 23 ATOM 23 C LIG 1 2.095 1.157 2.275 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 3.533 1.307 1.753 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 3.773 2.694 1.451 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 4.714 2.775 1.216 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 3.817 0.449 0.498 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 3.729 -1.005 0.717 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 4.883 -1.555 1.452 0.00 0.00 +0.120 C ATOM 30 C LIG 1 6.152 -1.695 0.636 0.00 0.00 -0.030 A ATOM 31 C LIG 1 6.101 -1.788 -0.767 0.00 0.00 -0.042 A ATOM 32 C LIG 1 7.285 -1.952 -1.497 0.00 0.00 +0.004 A ATOM 33 C LIG 1 8.511 -2.048 -0.838 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.563 -1.977 0.552 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.784 -1.646 -1.490 0.00 0.00 +0.051 C ATOM 36 C LIG 1 7.389 -1.805 1.287 0.00 0.00 +0.005 A ATOM 37 C LIG 1 3.574 -1.745 -0.548 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 9