REMARK Name = BDB022855 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.631 0.774 -0.359 0.00 0.00 +0.216 A ATOM 2 N LIG 1 1.337 0.870 -0.027 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 0.444 0.160 -0.753 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -1.009 0.298 -0.361 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -1.968 -0.451 -1.186 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -1.476 -1.679 -1.832 0.00 0.00 +0.078 C ATOM 7 C LIG 1 -0.174 -1.416 -2.607 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -1.332 -2.822 -0.819 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -3.350 -0.317 -1.028 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -4.131 -1.114 -1.554 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 0.826 -0.662 -1.793 0.00 0.00 -0.005 A ATOM 12 C LIG 1 2.174 -0.685 -2.061 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.084 0.011 -1.357 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -3.873 0.903 -0.257 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -5.292 0.635 0.312 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -6.081 1.956 0.428 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -6.251 2.666 -0.851 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -7.583 2.455 -1.416 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -5.216 2.351 -1.844 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.853 2.129 -1.190 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -5.201 -0.132 1.628 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -4.864 0.493 2.838 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.766 -0.248 4.018 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.993 -1.622 4.003 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.316 -2.258 2.808 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.416 -1.519 1.628 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 27 ATOM 27 N LIG 1 3.489 1.529 0.412 0.00 0.00 -0.311 N ATOM 28 H LIG 1 2.960 1.806 1.231 0.00 0.00 +0.149 HD BRANCH 27 32 ATOM 29 C LIG 1 7.016 -0.954 0.091 0.00 0.00 +0.067 C ATOM 30 C LIG 1 6.367 -0.734 1.477 0.00 0.00 +0.036 C ATOM 31 C LIG 1 4.918 -0.277 1.363 0.00 0.00 +0.025 C ATOM 32 C LIG 1 4.855 1.092 0.675 0.00 0.00 +0.073 C ATOM 33 C LIG 1 5.783 1.232 -0.545 0.00 0.00 +0.025 C ATOM 34 C LIG 1 6.379 -0.094 -1.028 0.00 0.00 +0.036 C ATOM 35 C LIG 1 6.844 -2.436 -0.304 0.00 0.00 +0.041 C BRANCH 29 37 ATOM 36 C LIG 1 8.956 0.521 0.285 0.00 0.00 +0.194 C ATOM 37 O LIG 1 8.443 -0.797 0.185 0.00 0.00 -0.377 OA ENDBRANCH 29 37 ENDBRANCH 27 32 ENDBRANCH 1 27 TORSDOF 5