REMARK Name = BDB040105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.803 1.183 -0.788 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -3.481 0.409 -1.928 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -2.206 -0.165 -2.097 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -1.264 0.063 -1.097 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.153 -0.399 -0.995 0.00 0.00 +0.151 C ATOM 6 N LIG 1 0.601 0.166 0.262 0.00 0.00 -0.248 N ATOM 7 C LIG 1 -0.403 0.900 0.893 0.00 0.00 +0.253 C ATOM 8 O LIG 1 -0.424 1.524 1.938 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -1.585 0.825 0.021 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.833 1.389 0.204 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.911 0.003 0.763 0.00 0.00 +0.130 A ATOM 12 N LIG 1 2.228 0.590 1.928 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 3.466 0.446 2.411 0.00 0.00 +0.121 A ATOM 14 C LIG 1 4.423 -0.337 1.780 0.00 0.00 +0.048 A ATOM 15 C LIG 1 4.184 -0.904 0.521 0.00 0.00 -0.032 A ATOM 16 C LIG 1 2.865 -0.732 0.049 0.00 0.00 +0.048 A BRANCH 15 17 ATOM 17 C LIG 1 5.330 -1.688 -0.356 0.00 0.00 +0.034 C ATOM 18 C LIG 1 5.266 -1.519 -1.918 0.00 0.00 +0.015 C ATOM 19 C LIG 1 5.401 -3.042 -2.073 0.00 0.00 +0.002 C ATOM 20 C LIG 1 4.994 -3.204 -0.601 0.00 0.00 +0.015 C BRANCH 17 21 ATOM 21 C LIG 1 6.772 -1.484 0.190 0.00 0.00 +0.244 C ATOM 22 F LIG 1 7.606 -2.336 -0.485 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 7.302 -0.083 0.093 0.00 0.00 +0.168 A ATOM 24 N LIG 1 8.619 0.241 -0.125 0.00 0.00 -0.318 N ATOM 25 C LIG 1 9.729 -0.651 -0.328 0.00 0.00 +0.151 C ATOM 26 C LIG 1 8.690 1.600 -0.090 0.00 0.00 +0.224 A ATOM 27 N LIG 1 7.498 2.096 0.141 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 6.628 1.043 0.251 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 13 29 ATOM 29 N LIG 1 3.760 1.185 3.559 0.00 0.00 -0.327 N ATOM 30 H LIG 1 2.892 1.688 3.756 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 C LIG 1 4.904 2.096 3.414 0.00 0.00 +0.130 C BRANCH 31 32 ATOM 32 C LIG 1 4.720 3.166 2.328 0.00 0.00 +0.174 C BRANCH 32 33 ATOM 33 O LIG 1 5.977 3.758 2.000 0.00 0.00 -0.393 OA ATOM 34 H LIG 1 6.416 3.137 1.375 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 13 29 ENDBRANCH 6 11 BRANCH 3 35 ATOM 35 C LIG 1 -1.865 -0.995 -3.304 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -0.820 -0.477 -4.007 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -1.490 -2.261 -2.969 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -2.888 -1.126 -4.190 0.00 0.00 -0.166 F ENDBRANCH 3 35 BRANCH 1 39 ATOM 39 C LIG 1 -5.186 1.783 -0.625 0.00 0.00 +0.120 C BRANCH 39 41 ATOM 40 C LIG 1 -6.428 -0.210 0.128 0.00 0.00 +0.074 C ATOM 41 N LIG 1 -5.951 1.163 0.469 0.00 0.00 -0.293 NA ATOM 42 C LIG 1 -7.074 2.028 0.879 0.00 0.00 +0.100 C ATOM 43 C LIG 1 -8.274 2.009 -0.092 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -8.774 0.662 -0.425 0.00 0.00 -0.303 NA ATOM 45 C LIG 1 -8.859 0.463 -1.869 0.00 0.00 +0.105 C ATOM 46 C LIG 1 -7.978 -0.391 0.235 0.00 0.00 +0.103 C BRANCH 40 48 ATOM 47 C LIG 1 -5.967 -2.695 0.571 0.00 0.00 +0.009 C ATOM 48 C LIG 1 -5.638 -1.254 0.977 0.00 0.00 +0.001 C ATOM 49 C LIG 1 -5.819 -1.091 2.490 0.00 0.00 +0.009 C ENDBRANCH 40 48 ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 12