REMARK Name = BDB010829 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.519 2.241 -0.589 0.00 0.00 +0.140 A ATOM 2 N LIG 1 0.826 1.037 -0.606 0.00 0.00 -0.320 N ATOM 3 C LIG 1 -0.521 1.329 -0.475 0.00 0.00 +0.128 A ATOM 4 C LIG 1 -0.538 2.690 -0.216 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.646 3.401 0.029 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.758 2.668 -0.036 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.848 1.347 -0.307 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.726 0.629 -0.538 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.709 3.229 -0.270 0.00 0.00 -0.208 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.031 3.398 0.238 0.00 0.00 +0.223 A ATOM 11 N LIG 1 -5.252 2.922 -0.092 0.00 0.00 -0.258 N ATOM 12 C LIG 1 -5.631 1.708 -0.777 0.00 0.00 +0.157 C ATOM 13 C LIG 1 -6.143 3.848 0.323 0.00 0.00 +0.443 A ATOM 14 O LIG 1 -7.360 3.797 0.219 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.462 4.888 0.898 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.081 4.557 0.820 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 18 ATOM 17 C LIG 1 3.273 2.017 -2.147 0.00 0.00 +0.016 C ATOM 18 C LIG 1 2.921 2.346 -0.883 0.00 0.00 -0.007 C BRANCH 18 19 ATOM 19 C LIG 1 3.963 2.974 0.080 0.00 0.00 -0.010 C ATOM 20 C LIG 1 5.236 2.103 0.168 0.00 0.00 +0.015 C ATOM 21 C LIG 1 3.416 3.129 1.517 0.00 0.00 +0.015 C ATOM 22 C LIG 1 4.351 4.380 -0.424 0.00 0.00 +0.015 C ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 8 23 ATOM 23 N LIG 1 -1.831 -0.714 -0.860 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -0.990 -1.260 -0.773 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.053 -1.443 -0.525 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -3.068 -1.781 0.967 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -3.090 -2.742 -1.336 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -3.272 -2.589 -2.872 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.128 -3.871 -2.826 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.431 -3.528 -1.353 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 1.395 -0.296 -0.739 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.305 -1.155 0.544 0.00 0.00 +0.009 C ATOM 33 C LIG 1 2.212 -0.599 1.658 0.00 0.00 +0.005 C ATOM 34 C LIG 1 2.600 -1.682 2.657 0.00 0.00 +0.003 C ATOM 35 C LIG 1 3.444 -2.780 1.988 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.347 -4.080 2.789 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.064 -2.999 0.511 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.609 -2.635 0.233 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 8