REMARK Name = BDB008696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.384 -1.217 0.807 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.213 -0.489 0.649 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.788 -1.372 0.291 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.127 -2.587 0.173 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.706 -3.728 -0.223 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.993 -3.562 -0.523 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.735 -2.423 -0.434 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.153 -1.293 0.011 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.186 -2.486 0.517 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.157 -1.050 3.668 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.035 -0.539 2.561 0.00 0.00 -0.040 A ATOM 12 C LIG 1 -2.671 -0.651 1.212 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -3.551 -0.203 0.206 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -4.786 0.404 0.488 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -5.100 0.537 1.851 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -4.255 0.068 2.867 0.00 0.00 +0.006 A BRANCH 14 17 ATOM 17 N LIG 1 -5.628 0.900 -0.518 0.00 0.00 -0.336 N ATOM 18 C LIG 1 -7.049 1.059 -0.207 0.00 0.00 +0.129 C ATOM 19 C LIG 1 -5.336 0.560 -1.912 0.00 0.00 +0.129 C ENDBRANCH 14 17 ENDBRANCH 1 12 BRANCH 6 20 ATOM 20 C LIG 1 2.760 -4.761 -1.016 0.00 0.00 +0.375 C ATOM 21 O LIG 1 2.329 -5.891 -1.161 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 4.053 -4.419 -1.290 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 4.176 -3.459 -1.105 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 2.886 -0.129 0.168 0.00 0.00 -0.324 N ATOM 25 H LIG 1 2.664 0.320 1.050 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 4.324 -0.039 -0.119 0.00 0.00 +0.072 C ATOM 27 C LIG 1 4.625 -0.249 -1.601 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 5.183 -0.945 0.762 0.00 0.00 +0.009 C ATOM 29 C LIG 1 5.114 -0.692 2.295 0.00 0.00 +0.005 C ATOM 30 C LIG 1 6.619 -1.024 2.345 0.00 0.00 +0.001 C ATOM 31 C LIG 1 6.691 -0.581 0.870 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.111 0.955 0.817 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.535 1.717 -0.416 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.667 2.544 -0.375 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -2.084 3.241 -1.512 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.367 3.143 -2.711 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -0.228 2.328 -2.750 0.00 0.00 +0.013 A ATOM 38 C LIG 1 0.187 1.628 -1.614 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -1.842 3.870 -3.945 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.389 5.087 -3.668 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.798 3.174 -4.619 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.847 4.108 -4.845 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10