REMARK Name = BDB010701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.851 0.488 -0.814 0.00 0.00 -0.318 N ATOM 2 C LIG 1 -0.398 1.458 -1.697 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -1.046 1.159 -2.882 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.927 1.858 -4.021 0.00 0.00 -0.200 NA ATOM 5 C LIG 1 -0.106 2.913 -3.871 0.00 0.00 +0.242 A ATOM 6 N LIG 1 0.569 3.288 -2.770 0.00 0.00 -0.205 NA ATOM 7 N LIG 1 -1.837 0.064 -2.762 0.00 0.00 -0.206 NA ATOM 8 C LIG 1 0.458 2.560 -1.639 0.00 0.00 +0.149 A ATOM 9 C LIG 1 -1.755 -0.327 -1.497 0.00 0.00 +0.162 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.531 -1.469 -0.974 0.00 0.00 +0.106 A ATOM 11 N LIG 1 -2.600 -1.624 0.365 0.00 0.00 -0.252 NA ATOM 12 C LIG 1 -3.345 -2.650 0.834 0.00 0.00 +0.112 A ATOM 13 C LIG 1 -4.026 -3.547 0.028 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.938 -3.403 -1.357 0.00 0.00 -0.041 A ATOM 15 C LIG 1 -3.185 -2.332 -1.856 0.00 0.00 +0.035 A BRANCH 14 16 ATOM 16 C LIG 1 -4.659 -4.329 -2.319 0.00 0.00 +0.013 C ATOM 17 C LIG 1 -4.438 -5.810 -1.995 0.00 0.00 +0.012 C ATOM 18 C LIG 1 -6.155 -4.003 -2.367 0.00 0.00 +0.012 C ENDBRANCH 14 16 ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 0.062 3.750 -5.112 0.00 0.00 +0.375 C ATOM 20 O LIG 1 0.776 4.732 -5.225 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -0.703 3.265 -6.133 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -1.196 2.465 -5.834 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 5 19 BRANCH 8 23 ATOM 23 N LIG 1 1.161 2.938 -0.506 0.00 0.00 -0.324 N ATOM 24 H LIG 1 1.460 2.166 0.072 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 2.157 4.006 -0.616 0.00 0.00 +0.072 C ATOM 26 C LIG 1 3.457 3.457 -1.206 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 2.436 4.554 0.788 0.00 0.00 +0.009 C ATOM 28 C LIG 1 1.265 5.307 1.480 0.00 0.00 +0.005 C ATOM 29 C LIG 1 2.322 6.256 2.079 0.00 0.00 +0.001 C ATOM 30 C LIG 1 3.224 5.891 0.882 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 1 31 ATOM 31 C LIG 1 -0.462 0.410 0.585 0.00 0.00 +0.127 C BRANCH 31 35 ATOM 32 C LIG 1 1.701 -2.341 2.974 0.00 0.00 -0.011 C ATOM 33 C LIG 1 0.560 -2.567 1.959 0.00 0.00 +0.004 C ATOM 34 C LIG 1 0.820 -1.837 0.644 0.00 0.00 +0.005 C ATOM 35 C LIG 1 0.883 -0.309 0.833 0.00 0.00 +0.009 C ATOM 36 C LIG 1 1.403 0.068 2.237 0.00 0.00 +0.005 C ATOM 37 C LIG 1 2.380 -0.971 2.778 0.00 0.00 +0.004 C BRANCH 32 39 ATOM 38 C LIG 1 3.815 -3.390 3.972 0.00 0.00 +0.004 C ATOM 39 C LIG 1 2.724 -3.493 2.914 0.00 0.00 -0.000 C ENDBRANCH 32 39 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 10