REMARK Name = BDB010253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.332 -1.153 -0.550 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.943 -1.149 -0.454 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.197 -2.109 -1.113 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.137 -1.932 -0.914 0.00 0.00 -0.211 NA ATOM 5 C LIG 1 1.252 -0.882 -0.119 0.00 0.00 +0.127 A ATOM 6 N LIG 1 -0.720 -3.097 -1.856 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.065 -3.048 -1.871 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.003 -0.395 0.214 0.00 0.00 -0.318 N ATOM 9 N LIG 1 -2.874 -2.150 -1.272 0.00 0.00 -0.205 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -3.124 -0.180 0.052 0.00 0.00 -0.324 N ATOM 11 H LIG 1 -2.751 0.739 -0.171 0.00 0.00 +0.148 HD BRANCH 10 13 ATOM 12 C LIG 1 -5.130 1.177 -0.154 0.00 0.00 +0.028 C ATOM 13 C LIG 1 -4.579 -0.256 -0.150 0.00 0.00 +0.072 C BRANCH 13 14 ATOM 14 C LIG 1 -5.233 -1.029 1.000 0.00 0.00 +0.009 C ATOM 15 C LIG 1 -6.767 -1.280 0.909 0.00 0.00 +0.005 C ATOM 16 C LIG 1 -6.513 -2.624 1.620 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -5.092 -2.579 1.025 0.00 0.00 +0.005 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 1 10 BRANCH 7 18 ATOM 18 C LIG 1 -2.716 -4.143 -2.673 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -3.914 -4.295 -2.839 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -1.778 -4.972 -3.215 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -0.874 -4.671 -2.959 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 7 18 BRANCH 5 22 ATOM 22 C LIG 1 2.546 -0.293 0.402 0.00 0.00 +0.159 C BRANCH 22 23 ATOM 23 N LIG 1 3.711 -0.529 -0.479 0.00 0.00 -0.295 NA ATOM 24 C LIG 1 3.554 0.209 -1.736 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 25 C LIG 1 4.996 -0.232 0.211 0.00 0.00 +0.057 C ATOM 26 C LIG 1 6.236 -0.248 -0.708 0.00 0.00 +0.019 C ATOM 27 C LIG 1 7.520 0.151 0.029 0.00 0.00 +0.002 C ATOM 28 C LIG 1 7.518 -0.207 1.512 0.00 0.00 +0.000 C ATOM 29 C LIG 1 6.682 -1.446 1.772 0.00 0.00 +0.002 C ATOM 30 C LIG 1 5.219 -1.236 1.376 0.00 0.00 +0.019 C ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 5 22 BRANCH 8 31 ATOM 31 C LIG 1 -0.282 0.642 1.200 0.00 0.00 +0.158 C BRANCH 31 32 ATOM 32 C LIG 1 -0.635 1.982 0.592 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -0.049 2.462 -0.588 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.398 3.716 -1.099 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.336 4.522 -0.441 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -1.903 4.057 0.753 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -1.554 2.805 1.264 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.694 5.886 -0.981 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -2.971 6.257 -0.685 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.893 6.866 -0.481 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.587 5.968 -2.336 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 11