REMARK Name = BDB005081 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.763 -0.331 1.161 0.00 0.00 +0.130 A ATOM 2 C LIG 1 -2.182 -0.038 1.559 0.00 0.00 +0.037 A ATOM 3 C LIG 1 -3.201 -0.312 0.726 0.00 0.00 -0.009 C ATOM 4 C LIG 1 -4.638 0.008 1.069 0.00 0.00 +0.031 C ATOM 5 C LIG 1 -4.852 0.292 2.572 0.00 0.00 +0.051 C ATOM 6 C LIG 1 -3.636 0.811 3.312 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.384 0.632 2.832 0.00 0.00 +0.084 A ATOM 8 N LIG 1 -1.264 1.075 3.492 0.00 0.00 -0.235 NA ATOM 9 C LIG 1 -0.086 0.813 3.024 0.00 0.00 +0.223 A ATOM 10 N LIG 1 0.213 0.103 1.903 0.00 0.00 -0.220 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.970 1.496 4.601 0.00 0.00 +0.240 C ATOM 12 O LIG 1 -5.106 1.497 5.063 0.00 0.00 -0.271 OA ATOM 13 N LIG 1 -2.967 2.139 5.245 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -3.149 2.522 6.159 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 -2.010 2.008 4.933 0.00 0.00 +0.145 HD ENDBRANCH 6 11 BRANCH 1 16 ATOM 16 N LIG 1 -0.473 -1.051 0.013 0.00 0.00 -0.324 N ATOM 17 H LIG 1 -1.151 -1.758 -0.243 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 0.884 -1.396 -0.381 0.00 0.00 +0.138 C BRANCH 18 21 ATOM 19 C LIG 1 3.796 0.805 -1.498 0.00 0.00 +0.034 A ATOM 20 C LIG 1 3.047 -0.231 -0.927 0.00 0.00 +0.028 A ATOM 21 C LIG 1 1.641 -0.232 -0.987 0.00 0.00 -0.029 A ATOM 22 C LIG 1 0.996 0.819 -1.659 0.00 0.00 +0.005 A ATOM 23 C LIG 1 1.733 1.864 -2.217 0.00 0.00 +0.002 A ATOM 24 C LIG 1 3.126 1.861 -2.126 0.00 0.00 +0.023 A BRANCH 19 26 ATOM 25 C LIG 1 6.071 -0.146 -1.080 0.00 0.00 +0.248 C ATOM 26 N LIG 1 5.204 0.857 -1.469 0.00 0.00 -0.282 N ATOM 27 H LIG 1 5.626 1.694 -1.852 0.00 0.00 +0.155 HD ATOM 28 O LIG 1 5.774 -1.295 -0.770 0.00 0.00 -0.270 OA BRANCH 25 32 ATOM 29 C LIG 1 10.401 0.829 -1.188 0.00 0.00 +0.144 C ATOM 30 C LIG 1 9.365 1.904 -0.765 0.00 0.00 +0.063 C ATOM 31 C LIG 1 7.929 1.450 -0.688 0.00 0.00 -0.011 C ATOM 32 C LIG 1 7.519 0.261 -1.168 0.00 0.00 +0.033 C ATOM 33 C LIG 1 8.469 -0.660 -1.760 0.00 0.00 +0.011 C ATOM 34 C LIG 1 9.787 -0.415 -1.772 0.00 0.00 +0.005 C BRANCH 29 36 ATOM 35 C LIG 1 12.487 0.074 -0.307 0.00 0.00 +0.194 C ATOM 36 O LIG 1 11.148 0.457 -0.021 0.00 0.00 -0.375 OA ENDBRANCH 29 36 ENDBRANCH 25 32 ENDBRANCH 19 26 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 4 37 ATOM 37 C LIG 1 -5.575 -1.131 0.584 0.00 0.00 +0.092 C BRANCH 37 38 ATOM 38 N LIG 1 -7.003 -0.864 0.820 0.00 0.00 -0.299 NA ATOM 39 C LIG 1 -7.578 0.122 -0.125 0.00 0.00 +0.100 C ATOM 40 C LIG 1 -7.796 -0.403 -1.566 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -8.585 -1.648 -1.601 0.00 0.00 -0.303 NA ATOM 42 C LIG 1 -8.685 -2.167 -2.960 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -8.004 -2.652 -0.693 0.00 0.00 +0.099 C ATOM 44 C LIG 1 -7.810 -2.101 0.739 0.00 0.00 +0.100 C ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 9