REMARK Name = BDB022434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.463 -3.120 -0.818 0.00 0.00 -0.035 A ATOM 2 C LIG 1 -2.236 -2.421 -0.872 0.00 0.00 +0.013 A ATOM 3 C LIG 1 -1.073 -2.889 -0.234 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -1.155 -4.101 0.465 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -2.351 -4.817 0.517 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.494 -4.334 -0.123 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.187 -2.133 -0.298 0.00 0.00 +0.000 A ATOM 8 C LIG 1 0.944 -1.855 0.838 0.00 0.00 +0.121 A ATOM 9 N LIG 1 2.115 -1.173 0.843 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 2.584 -0.716 -0.327 0.00 0.00 +0.125 A ATOM 11 C LIG 1 1.905 -0.936 -1.521 0.00 0.00 +0.044 A ATOM 12 C LIG 1 0.703 -1.648 -1.503 0.00 0.00 +0.013 A BRANCH 10 13 ATOM 13 N LIG 1 3.789 -0.007 -0.395 0.00 0.00 -0.267 N ATOM 14 H LIG 1 4.083 0.305 -1.306 0.00 0.00 +0.157 HD ATOM 15 C LIG 1 4.564 0.353 0.682 0.00 0.00 +0.242 C ATOM 16 O LIG 1 4.340 0.201 1.875 0.00 0.00 -0.270 OA BRANCH 15 17 ATOM 17 C LIG 1 5.798 1.084 0.286 0.00 0.00 +0.064 C ATOM 18 C LIG 1 6.612 0.680 -0.705 0.00 0.00 -0.007 C BRANCH 18 19 ATOM 19 C LIG 1 7.901 1.335 -1.132 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 N LIG 1 8.355 2.436 -0.280 0.00 0.00 -0.294 NA ATOM 21 C LIG 1 8.975 1.966 0.983 0.00 0.00 +0.113 C ATOM 22 C LIG 1 10.512 1.996 0.967 0.00 0.00 +0.175 C ATOM 23 O LIG 1 11.052 3.300 0.712 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 10.178 4.128 -0.067 0.00 0.00 +0.175 C ATOM 25 C LIG 1 9.291 3.312 -1.018 0.00 0.00 +0.113 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 3 7 BRANCH 1 26 ATOM 26 C LIG 1 -4.673 -2.520 -1.546 0.00 0.00 +0.108 C BRANCH 26 27 ATOM 27 C LIG 1 -4.962 -1.070 -1.107 0.00 0.00 +0.226 C ATOM 28 N LIG 1 -4.980 -0.881 0.255 0.00 0.00 -0.268 N ATOM 29 H LIG 1 -4.737 -1.632 0.886 0.00 0.00 +0.156 HD ATOM 30 O LIG 1 -5.185 -0.201 -1.949 0.00 0.00 -0.275 OA BRANCH 28 31 ATOM 31 C LIG 1 -5.235 0.303 0.899 0.00 0.00 +0.147 A ATOM 32 N LIG 1 -5.176 0.325 2.234 0.00 0.00 -0.158 NA ATOM 33 N LIG 1 -5.454 1.602 2.551 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -5.455 1.872 3.529 0.00 0.00 +0.189 HD ATOM 35 C LIG 1 -5.708 2.381 1.465 0.00 0.00 +0.041 A ATOM 36 C LIG 1 -5.568 1.569 0.368 0.00 0.00 +0.068 A BRANCH 35 37 ATOM 37 C LIG 1 -6.048 3.885 1.472 0.00 0.00 +0.037 C ATOM 38 C LIG 1 -7.201 4.369 2.311 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -7.322 4.346 0.816 0.00 0.00 +0.010 C ENDBRANCH 35 37 ENDBRANCH 28 31 ENDBRANCH 26 27 BRANCH 26 41 ATOM 40 C LIG 1 -6.799 -3.369 -0.297 0.00 0.00 +0.008 C ATOM 41 C LIG 1 -5.978 -3.373 -1.592 0.00 0.00 -0.001 C ATOM 42 C LIG 1 -6.881 -2.932 -2.753 0.00 0.00 +0.008 C ENDBRANCH 26 41 ENDBRANCH 1 26 TORSDOF 10