REMARK Name = BDB020352 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.998 0.487 0.235 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.524 0.319 0.194 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.042 -0.823 0.735 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.676 -1.746 1.140 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.248 1.386 -0.454 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -0.601 2.395 -1.237 0.00 0.00 +0.128 C ATOM 7 N LIG 1 -1.673 2.924 -0.401 0.00 0.00 -0.282 N ATOM 8 C LIG 1 -2.438 1.958 0.403 0.00 0.00 +0.141 C ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.094 4.214 -0.565 0.00 0.00 +0.282 C ATOM 10 O LIG 1 -3.165 4.565 0.189 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -3.588 5.840 -0.303 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -2.366 6.318 -1.089 0.00 0.00 +0.152 C ATOM 13 C LIG 1 -2.724 6.958 -2.424 0.00 0.00 +0.037 C ATOM 14 N LIG 1 -1.577 5.101 -1.351 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -4.053 6.726 0.841 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -4.621 6.154 1.994 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -5.085 6.951 3.043 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -5.011 8.338 2.950 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -4.479 8.925 1.806 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.007 8.126 0.759 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 7 9 BRANCH 1 23 ATOM 21 N LIG 1 -2.340 -1.510 -1.156 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -1.792 -1.960 -0.424 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -2.673 -0.182 -0.988 0.00 0.00 +0.235 C ATOM 24 O LIG 1 -3.490 0.387 -1.707 0.00 0.00 -0.274 OA BRANCH 21 25 ATOM 25 C LIG 1 -2.872 -2.331 -2.215 0.00 0.00 +0.139 C BRANCH 25 30 ATOM 26 C LIG 1 -3.239 -5.933 -0.998 0.00 0.00 +0.125 A ATOM 27 C LIG 1 -4.587 -5.960 -0.578 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -5.351 -4.788 -0.704 0.00 0.00 +0.009 A ATOM 29 C LIG 1 -4.795 -3.621 -1.232 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -3.466 -3.598 -1.659 0.00 0.00 -0.027 A ATOM 31 C LIG 1 -2.691 -4.759 -1.530 0.00 0.00 +0.051 A BRANCH 26 33 ATOM 32 C LIG 1 -1.142 -7.077 -1.052 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -2.550 -7.114 -0.861 0.00 0.00 -0.495 OA ENDBRANCH 26 33 BRANCH 27 34 ATOM 34 C LIG 1 -5.149 -7.254 -0.015 0.00 0.00 +0.117 C BRANCH 34 35 ATOM 35 N LIG 1 -6.528 -7.190 0.470 0.00 0.00 -0.326 NA ATOM 36 H LIG 1 -6.592 -6.471 1.188 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -7.136 -6.913 -0.298 0.00 0.00 +0.119 HD ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 25 30 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 3 38 ATOM 38 C LIG 1 1.589 -0.931 0.827 0.00 0.00 +0.141 C BRANCH 38 39 ATOM 39 N LIG 1 2.001 -2.345 0.635 0.00 0.00 -0.303 NA ATOM 40 H LIG 1 1.480 -2.894 1.328 0.00 0.00 +0.123 HD BRANCH 39 41 ATOM 41 C LIG 1 1.701 -2.891 -0.701 0.00 0.00 +0.048 C ATOM 42 C LIG 1 1.930 -4.405 -0.650 0.00 0.00 +0.023 C ATOM 43 C LIG 1 2.565 -2.285 -1.808 0.00 0.00 +0.023 C ENDBRANCH 39 41 ENDBRANCH 38 39 BRANCH 38 44 ATOM 44 C LIG 1 1.995 -0.414 2.222 0.00 0.00 +0.028 C BRANCH 44 45 ATOM 45 C LIG 1 3.468 -0.015 2.392 0.00 0.00 +0.003 C BRANCH 45 46 ATOM 46 C LIG 1 4.470 -1.174 2.381 0.00 0.00 +0.015 C BRANCH 46 47 ATOM 47 C LIG 1 5.210 -1.340 1.046 0.00 0.00 +0.084 C BRANCH 47 48 ATOM 48 N LIG 1 6.084 -0.204 0.706 0.00 0.00 -0.302 NA ATOM 49 C LIG 1 6.505 -0.263 -0.696 0.00 0.00 +0.084 C ATOM 50 C LIG 1 7.204 1.040 -1.097 0.00 0.00 +0.015 C ATOM 51 C LIG 1 8.177 1.556 -0.034 0.00 0.00 +0.002 C ATOM 52 C LIG 1 8.505 0.478 0.988 0.00 0.00 +0.015 C ATOM 53 C LIG 1 7.232 -0.097 1.625 0.00 0.00 +0.084 C ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 3 38 TORSDOF 16