REMARK Name = BDB022699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.188 -0.901 -0.795 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.253 -0.243 -1.613 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.437 -0.958 -2.509 0.00 0.00 -0.029 A ATOM 4 C LIG 1 0.568 -2.351 -2.570 0.00 0.00 +0.005 A ATOM 5 C LIG 1 1.493 -3.012 -1.762 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.301 -2.290 -0.881 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 3.967 -0.512 0.934 0.00 0.00 +0.220 C ATOM 8 N LIG 1 2.966 -0.100 0.069 0.00 0.00 -0.285 N ATOM 9 H LIG 1 2.745 0.890 0.065 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.352 -1.667 1.093 0.00 0.00 -0.275 OA BRANCH 7 14 ATOM 11 C LIG 1 7.571 0.623 1.521 0.00 0.00 +0.073 C ATOM 12 C LIG 1 6.831 -0.347 2.443 0.00 0.00 +0.023 C ATOM 13 C LIG 1 5.470 0.195 2.877 0.00 0.00 +0.014 C ATOM 14 C LIG 1 4.588 0.662 1.709 0.00 0.00 +0.075 C ATOM 15 C LIG 1 5.359 1.611 0.783 0.00 0.00 +0.014 C ATOM 16 C LIG 1 6.696 1.026 0.329 0.00 0.00 +0.023 C BRANCH 11 18 ATOM 17 C LIG 1 9.867 0.801 0.620 0.00 0.00 +0.237 C ATOM 18 N LIG 1 8.819 0.029 1.062 0.00 0.00 -0.309 N ATOM 19 H LIG 1 8.831 -0.968 0.890 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 9.886 2.025 0.654 0.00 0.00 -0.271 OA BRANCH 17 22 ATOM 21 C LIG 1 12.051 0.591 -0.482 0.00 0.00 +0.013 C ATOM 22 C LIG 1 10.986 -0.006 0.068 0.00 0.00 +0.059 C ENDBRANCH 17 22 ENDBRANCH 11 18 ENDBRANCH 7 14 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -0.518 -0.251 -3.442 0.00 0.00 +0.139 C BRANCH 23 24 ATOM 24 N LIG 1 -1.407 0.645 -2.741 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -1.039 1.570 -2.561 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.512 0.340 -1.979 0.00 0.00 +0.223 A ATOM 27 N LIG 1 -3.143 -0.921 -1.954 0.00 0.00 -0.183 N ATOM 28 C LIG 1 -4.251 -1.130 -1.164 0.00 0.00 +0.168 A ATOM 29 C LIG 1 -4.622 -2.446 -1.363 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -3.670 -2.930 -2.296 0.00 0.00 +0.141 A ATOM 31 N LIG 1 -4.755 -0.121 -0.408 0.00 0.00 -0.175 NA ATOM 32 C LIG 1 -4.131 1.016 -0.485 0.00 0.00 +0.323 A ATOM 33 N LIG 1 -2.783 -2.006 -2.671 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -3.016 1.295 -1.238 0.00 0.00 -0.161 NA BRANCH 29 35 ATOM 35 C LIG 1 -5.758 -3.210 -0.753 0.00 0.00 +0.018 C ATOM 36 C LIG 1 -7.117 -2.597 -1.103 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -5.603 -3.349 0.765 0.00 0.00 +0.012 C ENDBRANCH 29 35 BRANCH 32 38 ATOM 38 O LIG 1 -4.535 2.116 0.192 0.00 0.00 -0.458 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.699 1.991 1.024 0.00 0.00 +0.192 C ATOM 40 C LIG 1 -5.817 3.234 1.919 0.00 0.00 +0.128 C ATOM 41 N LIG 1 -7.235 3.636 1.919 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 -7.992 2.933 2.955 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -7.701 3.280 0.570 0.00 0.00 +0.088 C ATOM 44 C LIG 1 -6.987 1.988 0.198 0.00 0.00 +0.061 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10