REMARK Name = BDB028992 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.838 2.076 -0.794 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.004 1.269 -1.885 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.205 0.606 -1.752 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.583 -0.334 -2.788 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -2.628 -0.440 -3.807 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -1.452 0.299 -3.795 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -2.901 -1.358 -4.891 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.632 -0.970 -2.771 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.798 1.025 -0.528 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -1.097 1.148 -2.880 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.923 1.940 0.038 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.049 0.643 0.104 0.00 0.00 -0.012 A ATOM 13 C LIG 1 -5.079 0.293 1.464 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.279 -0.079 2.099 0.00 0.00 +0.081 A ATOM 15 C LIG 1 -7.458 -0.096 1.347 0.00 0.00 +0.164 A ATOM 16 C LIG 1 -7.421 0.256 -0.003 0.00 0.00 +0.166 A ATOM 17 F LIG 1 -8.563 0.240 -0.706 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -6.237 0.624 -0.628 0.00 0.00 +0.050 A BRANCH 14 19 ATOM 19 C LIG 1 -6.198 -0.429 3.547 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -5.141 -0.361 4.165 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.341 -0.828 4.173 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -7.307 -1.057 5.155 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -8.225 -0.869 3.675 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -8.669 -0.447 1.892 0.00 0.00 -0.503 OA ATOM 25 H LIG 1 -9.328 -0.393 1.170 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 1 26 ATOM 26 C LIG 1 -0.679 2.920 -0.541 0.00 0.00 +0.219 C BRANCH 26 29 ATOM 27 N LIG 1 0.468 0.876 0.241 0.00 0.00 -0.283 N ATOM 28 H LIG 1 -0.448 0.446 0.155 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 0.607 2.183 -0.191 0.00 0.00 +0.237 C ATOM 30 O LIG 1 1.678 2.789 -0.253 0.00 0.00 -0.274 OA BRANCH 27 36 ATOM 31 C LIG 1 3.764 -0.573 1.304 0.00 0.00 +0.123 A ATOM 32 N LIG 1 3.405 -1.858 1.524 0.00 0.00 -0.239 NA ATOM 33 C LIG 1 2.118 -2.220 1.320 0.00 0.00 +0.134 A ATOM 34 C LIG 1 1.132 -1.351 0.896 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -0.475 -1.931 0.651 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.481 -0.019 0.670 0.00 0.00 +0.057 A ATOM 37 C LIG 1 2.806 0.362 0.893 0.00 0.00 +0.068 A BRANCH 31 40 ATOM 38 C LIG 1 5.952 2.077 1.107 0.00 0.00 +0.029 C ATOM 39 C LIG 1 5.722 0.686 0.512 0.00 0.00 +0.086 C ATOM 40 N LIG 1 5.090 -0.185 1.540 0.00 0.00 -0.310 N ATOM 41 C LIG 1 5.974 -1.253 2.044 0.00 0.00 +0.122 C ATOM 42 C LIG 1 6.546 -2.109 0.887 0.00 0.00 +0.103 C ATOM 43 N LIG 1 7.093 -1.349 -0.269 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 6.340 -1.654 -1.485 0.00 0.00 +0.105 C ATOM 45 C LIG 1 7.083 0.102 0.015 0.00 0.00 +0.106 C ENDBRANCH 31 40 ENDBRANCH 27 36 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 7