REMARK Name = BDB038285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.332 1.697 -0.013 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.917 1.941 0.248 0.00 0.00 +0.117 C ATOM 3 C LIG 1 -0.328 0.536 0.437 0.00 0.00 +0.013 C ATOM 4 C LIG 1 0.564 0.061 -0.735 0.00 0.00 +0.094 C ATOM 5 N LIG 1 1.757 0.154 0.124 0.00 0.00 -0.301 NA ATOM 6 C LIG 1 0.926 0.384 1.320 0.00 0.00 +0.094 C ATOM 7 C LIG 1 -1.525 -0.354 0.764 0.00 0.00 +0.030 C ATOM 8 C LIG 1 -2.636 0.274 -0.074 0.00 0.00 +0.108 C ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 -4.928 2.951 -2.120 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -4.476 4.229 -2.416 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 -5.329 5.321 -3.435 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 -3.274 4.588 -1.858 0.00 0.00 +0.137 A ATOM 13 N LIG 1 -2.544 3.776 -1.067 0.00 0.00 -0.221 NA ATOM 14 C LIG 1 -3.037 2.553 -0.824 0.00 0.00 +0.220 A ATOM 15 N LIG 1 -4.208 2.130 -1.329 0.00 0.00 -0.198 NA BRANCH 9 16 ATOM 16 N LIG 1 -6.180 2.520 -2.631 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -6.298 2.829 -3.590 0.00 0.00 +0.154 HD BRANCH 16 25 ATOM 18 C LIG 1 -8.241 -2.075 0.886 0.00 0.00 +0.186 A ATOM 19 C LIG 1 -9.230 -2.641 -0.101 0.00 0.00 +0.294 A ATOM 20 O LIG 1 -9.999 -3.520 0.296 0.00 0.00 -0.264 OA ATOM 21 N LIG 1 -9.238 -2.138 -1.407 0.00 0.00 -0.303 N ATOM 22 C LIG 1 -8.479 -0.963 -1.743 0.00 0.00 +0.053 A ATOM 23 C LIG 1 -7.609 -0.420 -0.788 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.840 0.722 -1.079 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.908 1.355 -2.322 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -7.809 0.840 -3.255 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -8.576 -0.302 -2.975 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -7.491 -1.022 0.535 0.00 0.00 +0.061 A BRANCH 21 29 ATOM 29 C LIG 1 -10.144 -2.764 -2.395 0.00 0.00 +0.085 C ATOM 30 C LIG 1 -11.606 -2.395 -2.137 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -9.963 -4.286 -2.509 0.00 0.00 +0.030 C ENDBRANCH 21 29 BRANCH 18 32 ATOM 32 O LIG 1 -8.221 -2.702 2.122 0.00 0.00 -0.477 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.747 -1.985 3.252 0.00 0.00 +0.324 C BRANCH 33 37 ATOM 34 C LIG 1 -11.005 -0.080 3.776 0.00 0.00 +0.128 C ATOM 35 N LIG 1 -9.991 -1.016 3.371 0.00 0.00 -0.316 N ATOM 36 H LIG 1 -10.261 -1.876 2.901 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 -8.666 -0.852 3.717 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -8.248 0.099 4.372 0.00 0.00 -0.272 OA ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 18 32 ENDBRANCH 16 25 ENDBRANCH 9 16 ENDBRANCH 1 14 BRANCH 5 39 ATOM 39 C LIG 1 2.557 1.344 -0.201 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 3.869 1.369 0.610 0.00 0.00 +0.006 C ATOM 41 C LIG 1 4.619 2.690 0.364 0.00 0.00 +0.024 C ATOM 42 C LIG 1 5.962 2.712 1.093 0.00 0.00 +0.105 C ATOM 43 N LIG 1 6.767 1.538 0.749 0.00 0.00 -0.329 N ATOM 44 C LIG 1 6.114 0.243 0.994 0.00 0.00 +0.105 C ATOM 45 C LIG 1 4.779 0.179 0.253 0.00 0.00 +0.024 C BRANCH 43 46 ATOM 46 C LIG 1 7.801 1.596 -0.171 0.00 0.00 +0.043 A ATOM 47 C LIG 1 8.940 0.788 -0.109 0.00 0.00 +0.070 A ATOM 48 C LIG 1 9.409 -0.188 0.896 0.00 0.00 +0.256 C ATOM 49 N LIG 1 10.590 -0.710 0.432 0.00 0.00 -0.222 N ATOM 50 C LIG 1 10.987 -0.103 -0.721 0.00 0.00 +0.255 C ATOM 51 O LIG 1 12.007 -0.267 -1.362 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 8.859 -0.478 1.944 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 9.940 0.851 -1.073 0.00 0.00 +0.051 A ATOM 54 C LIG 1 9.902 1.719 -2.145 0.00 0.00 +0.014 A ATOM 55 C LIG 1 8.802 2.562 -2.227 0.00 0.00 +0.003 A ATOM 56 C LIG 1 7.779 2.501 -1.256 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 11.413 -1.617 1.217 0.00 0.00 +0.171 C ATOM 58 C LIG 1 12.551 -0.833 1.880 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.533 0.381 2.068 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.612 -1.590 2.325 0.00 0.00 -0.255 N ATOM 61 H LIG 1 14.357 -1.079 2.780 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 13.855 -2.920 2.086 0.00 0.00 +0.219 C ATOM 63 O LIG 1 14.880 -3.458 2.492 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 12.776 -3.690 1.360 0.00 0.00 +0.098 C ATOM 65 C LIG 1 11.980 -2.791 0.424 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11