REMARK Name = BDB052728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.657 2.233 0.407 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -0.301 2.052 0.319 0.00 0.00 +0.079 A ATOM 3 C LIG 1 -0.253 0.685 0.596 0.00 0.00 +0.102 A ATOM 4 C LIG 1 1.112 0.311 0.555 0.00 0.00 +0.051 A ATOM 5 C LIG 1 1.985 1.385 0.269 0.00 0.00 +0.077 A ATOM 6 N LIG 1 -1.360 0.008 0.840 0.00 0.00 -0.172 NA ATOM 7 S LIG 1 1.165 2.950 0.004 0.00 0.00 -0.079 S ATOM 8 N LIG 1 -2.288 1.028 0.729 0.00 0.00 -0.262 N ATOM 9 H LIG 1 -3.266 0.818 0.901 0.00 0.00 +0.190 HD ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.577 3.830 0.272 0.00 0.00 +0.249 C ATOM 11 N LIG 1 -2.249 3.474 0.234 0.00 0.00 -0.266 N ATOM 12 H LIG 1 -1.625 4.274 0.158 0.00 0.00 +0.157 HD ATOM 13 O LIG 1 -3.907 5.013 0.341 0.00 0.00 -0.270 OA BRANCH 10 17 ATOM 14 C LIG 1 -6.670 0.844 0.104 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -5.793 1.055 -0.976 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -4.791 2.032 -0.941 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -4.638 2.816 0.201 0.00 0.00 +0.037 A ATOM 18 C LIG 1 -5.502 2.659 1.279 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -6.497 1.676 1.225 0.00 0.00 +0.024 A BRANCH 14 24 ATOM 20 C LIG 1 -10.736 -2.623 -1.094 0.00 0.00 +0.105 C ATOM 21 N LIG 1 -9.825 -2.201 -0.033 0.00 0.00 -0.302 NA ATOM 22 C LIG 1 -10.043 -0.778 0.301 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.826 -0.085 0.956 0.00 0.00 +0.120 C ATOM 24 N LIG 1 -7.650 -0.131 0.066 0.00 0.00 -0.327 N ATOM 25 C LIG 1 -7.611 -1.244 -0.899 0.00 0.00 +0.120 C ATOM 26 C LIG 1 -8.413 -2.462 -0.381 0.00 0.00 +0.103 C ENDBRANCH 14 24 ENDBRANCH 10 17 ENDBRANCH 1 11 BRANCH 5 27 ATOM 27 C LIG 1 3.445 1.392 0.162 0.00 0.00 +0.251 C ATOM 28 N LIG 1 4.068 0.198 0.462 0.00 0.00 -0.303 N ATOM 29 H LIG 1 3.535 -0.591 0.793 0.00 0.00 +0.150 HD ATOM 30 O LIG 1 4.106 2.377 -0.161 0.00 0.00 -0.270 OA BRANCH 28 31 ATOM 31 C LIG 1 5.524 0.066 0.474 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 5.873 -1.143 1.334 0.00 0.00 -0.026 A ATOM 33 C LIG 1 6.013 -2.433 0.803 0.00 0.00 +0.005 A ATOM 34 C LIG 1 6.296 -3.520 1.635 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.427 -3.336 3.009 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.277 -2.064 3.554 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.998 -0.977 2.725 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 6.105 0.057 -0.979 0.00 0.00 +0.111 C BRANCH 38 39 ATOM 39 N LIG 1 7.560 -0.178 -1.101 0.00 0.00 -0.296 NA ATOM 40 C LIG 1 7.947 -0.289 -2.524 0.00 0.00 +0.112 C ATOM 41 C LIG 1 9.463 -0.489 -2.676 0.00 0.00 +0.175 C ATOM 42 O LIG 1 10.189 0.592 -2.078 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 9.860 0.689 -0.686 0.00 0.00 +0.175 C ATOM 44 C LIG 1 8.351 0.907 -0.480 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 28 31 ENDBRANCH 5 27 TORSDOF 8