REMARK Name = BDB042996 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.877 -0.451 -1.222 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -2.923 0.480 -1.123 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.658 0.830 -2.203 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -3.430 0.196 -3.372 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -2.462 -0.741 -3.409 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -1.653 -1.083 -2.394 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 3.272 -0.118 0.938 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.489 -0.202 -0.307 0.00 0.00 +0.094 C ATOM 9 C LIG 1 1.221 -0.364 0.590 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.033 0.359 0.095 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.018 -0.713 -0.143 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -0.312 -1.998 -0.180 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.786 -1.805 0.861 0.00 0.00 +0.030 C ATOM 14 C LIG 1 2.082 0.347 1.672 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.416 0.824 0.961 0.00 0.00 +0.062 C BRANCH 15 17 ATOM 16 C LIG 1 4.659 2.330 -1.181 0.00 0.00 +0.009 C ATOM 17 C LIG 1 4.207 2.221 0.279 0.00 0.00 +0.000 C ATOM 18 C LIG 1 4.825 3.354 1.110 0.00 0.00 +0.009 C ENDBRANCH 15 17 BRANCH 15 19 ATOM 19 C LIG 1 5.637 -0.011 0.478 0.00 0.00 +0.051 C BRANCH 19 20 ATOM 20 C LIG 1 7.004 0.461 1.002 0.00 0.00 +0.130 C BRANCH 20 21 ATOM 21 O LIG 1 7.448 1.628 0.314 0.00 0.00 -0.390 OA ATOM 22 H LIG 1 8.347 1.830 0.624 0.00 0.00 +0.210 HD ENDBRANCH 20 21 BRANCH 20 23 ATOM 23 C LIG 1 8.084 -0.658 0.930 0.00 0.00 +0.115 C BRANCH 23 24 ATOM 24 N LIG 1 8.227 -1.372 -0.355 0.00 0.00 -0.306 NA ATOM 25 C LIG 1 9.178 -2.477 -0.214 0.00 0.00 +0.104 C ATOM 26 C LIG 1 8.643 -0.493 -1.448 0.00 0.00 +0.104 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 O LIG 1 -3.257 1.143 0.037 0.00 0.00 -0.434 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.577 0.380 1.139 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -4.451 -0.719 1.157 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -4.669 -1.435 2.341 0.00 0.00 +0.055 A ATOM 31 C LIG 1 -4.058 -1.012 3.513 0.00 0.00 +0.124 A ATOM 32 F LIG 1 -4.276 -1.684 4.651 0.00 0.00 -0.205 F ATOM 33 C LIG 1 -3.238 0.110 3.529 0.00 0.00 +0.042 A ATOM 34 C LIG 1 -3.004 0.810 2.344 0.00 0.00 +0.050 A BRANCH 29 35 ATOM 35 C LIG 1 -5.182 -1.189 -0.032 0.00 0.00 +0.251 C ATOM 36 N LIG 1 -6.277 -0.446 -0.519 0.00 0.00 -0.292 N ATOM 37 O LIG 1 -4.784 -2.242 -0.527 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -6.854 -0.951 -1.790 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -7.867 -2.077 -1.558 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -7.414 0.104 -2.740 0.00 0.00 +0.028 C ENDBRANCH 36 38 BRANCH 36 41 ATOM 41 C LIG 1 -6.921 0.632 0.281 0.00 0.00 +0.070 C ATOM 42 C LIG 1 -8.387 0.361 0.620 0.00 0.00 +0.028 C ATOM 43 C LIG 1 -6.726 2.032 -0.301 0.00 0.00 +0.028 C ENDBRANCH 36 41 ENDBRANCH 29 35 ENDBRANCH 27 28 ENDBRANCH 2 27 TORSDOF 13