REMARK Name = BDB005375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.685 -0.535 -1.132 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.999 0.063 -0.062 0.00 0.00 -0.320 N ATOM 3 C LIG 1 -0.308 -0.274 -0.237 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.622 -0.151 0.433 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.463 -0.940 -0.522 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.714 -1.504 -1.586 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.065 -2.270 -2.468 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.369 -1.028 -1.367 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.843 -1.160 -1.949 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.846 -1.186 -0.287 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.812 -1.207 -1.318 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.528 -0.863 -2.757 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.153 -1.516 -1.005 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.554 -1.744 0.309 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.615 -1.668 1.325 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.095 -1.933 2.957 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.278 -1.391 1.036 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.125 1.271 0.585 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.499 1.750 1.853 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.980 3.053 2.009 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.097 3.888 0.901 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.687 5.491 1.096 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.740 3.431 -0.365 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.259 2.129 -0.523 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 28 ATOM 25 C LIG 1 5.779 -0.370 -1.906 0.00 0.00 +0.321 A ATOM 26 N LIG 1 5.412 -0.938 -0.746 0.00 0.00 -0.159 NA ATOM 27 C LIG 1 4.085 -1.000 -0.515 0.00 0.00 +0.231 A ATOM 28 C LIG 1 3.123 -0.483 -1.367 0.00 0.00 +0.097 A ATOM 29 C LIG 1 3.626 0.051 -2.534 0.00 0.00 +0.133 A ATOM 30 N LIG 1 4.942 0.137 -2.820 0.00 0.00 -0.202 NA BRANCH 25 32 ATOM 31 C LIG 1 7.970 -0.896 -1.290 0.00 0.00 +0.280 C ATOM 32 O LIG 1 7.114 -0.255 -2.224 0.00 0.00 -0.466 OA ENDBRANCH 25 32 BRANCH 27 33 ATOM 33 O LIG 1 3.651 -1.576 0.669 0.00 0.00 -0.479 OA ATOM 34 C LIG 1 4.660 -2.343 1.322 0.00 0.00 +0.279 C ENDBRANCH 27 33 ENDBRANCH 1 28 BRANCH 2 35 ATOM 35 C LIG 1 1.594 0.867 1.000 0.00 0.00 +0.111 C ATOM 36 C LIG 1 1.259 2.354 0.876 0.00 0.00 +0.033 C BRANCH 35 37 ATOM 37 C LIG 1 1.290 0.304 2.395 0.00 0.00 +0.180 C BRANCH 37 38 ATOM 38 O LIG 1 2.078 0.943 3.395 0.00 0.00 -0.393 OA ATOM 39 H LIG 1 3.001 0.655 3.277 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 2 35 TORSDOF 8