NAME SPE # *OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] IO_STRING SPE Z TYPE LIGAND AA UNK ATOM OD2 OOC X -0.4449170 ATOM C1 COO X 0.3063008 ATOM O1 OOC X -0.2522676 ATOM C2 CH2 X 0.0455328 ATOM C3 CH2 X -0.0427829 ATOM C4 CH2 X -0.0527480 ATOM C5 CH2 X -0.0532906 ATOM C6 CH2 X -0.0533058 ATOM C7 CH2 X -0.0533060 ATOM C8 CH2 X -0.0533061 ATOM C9 CH2 X -0.0533160 ATOM C10 CH2 X -0.0535686 ATOM C11 CH2 X -0.0561717 ATOM C12 CH3 X -0.0653824 ATOM H1 Hapo X 0.0385082 ATOM H2 Hapo X 0.0385082 ATOM H3 Hapo X 0.0272329 ATOM H4 Hapo X 0.0272329 ATOM H5 Hapo X 0.0266683 ATOM H6 Hapo X 0.0266683 ATOM H7 Hapo X 0.0266532 ATOM H8 Hapo X 0.0266532 ATOM H9 Hapo X 0.0266530 ATOM H10 Hapo X 0.0266530 ATOM H11 Hapo X 0.0266530 ATOM H12 Hapo X 0.0266530 ATOM H13 Hapo X 0.0266530 ATOM H14 Hapo X 0.0266530 ATOM H15 Hapo X 0.0266528 ATOM H16 Hapo X 0.0266528 ATOM H17 Hapo X 0.0266429 ATOM H18 Hapo X 0.0266429 ATOM H19 Hapo X 0.0263708 ATOM H20 Hapo X 0.0263708 ATOM H21 Hapo X 0.0230353 ATOM H22 Hapo X 0.0230353 ATOM H23 Hapo X 0.0230353 BOND OD2 C1 BOND_TYPE C1 O1 2 BOND C1 C2 BOND C2 C3 BOND C3 C4 BOND C4 C5 BOND C5 C6 BOND C6 C7 BOND C7 C8 BOND C8 C9 BOND C9 C10 BOND C10 C11 BOND C11 C12 BOND C2 H1 BOND C2 H2 BOND C3 H3 BOND C3 H4 BOND C4 H5 BOND C4 H6 BOND C5 H7 BOND C5 H8 BOND C6 H9 BOND C6 H10 BOND C7 H11 BOND C7 H12 BOND C8 H13 BOND C8 H14 BOND C9 H15 BOND C9 H16 BOND C10 H17 BOND C10 H18 BOND C11 H19 BOND C11 H20 BOND C12 H21 BOND C12 H22 BOND C12 H23 CHI 1 OD2 C1 C2 C3 CHI 2 C1 C2 C3 C4 CHI 3 C2 C3 C4 C5 CHI 4 C3 C4 C5 C6 CHI 5 C4 C5 C6 C7 CHI 6 C5 C6 C7 C8 CHI 7 C6 C7 C8 C9 CHI 8 C7 C8 C9 C10 CHI 9 C8 C9 C10 C11 CHI 10 C9 C10 C11 C12 CHI 11 C10 C11 C12 H21 CONNECT OD2 NBR_ATOM H13 NBR_RADIUS 7.683100428923403 ICOOR_INTERNAL OD2 0.000000 0.000000 0.000000 OD2 C1 O1 ICOOR_INTERNAL C1 0.000000 179.999999 1.369798 OD2 C1 O1 ICOOR_INTERNAL O1 0.000000 51.877148 1.226529 C1 OD2 O1 ICOOR_INTERNAL C2 179.279952 70.958643 1.510749 C1 OD2 O1 ICOOR_INTERNAL C3 -79.542461 69.337271 1.524966 C2 C1 OD2 ICOOR_INTERNAL C4 -171.873246 66.530187 1.531387 C3 C2 C1 ICOOR_INTERNAL C5 -66.531353 66.766960 1.530553 C4 C3 C2 ICOOR_INTERNAL C6 179.284679 66.542395 1.532666 C5 C4 C3 ICOOR_INTERNAL C7 59.703129 63.804027 1.532696 C6 C5 C4 ICOOR_INTERNAL C8 59.669756 66.546387 1.530339 C7 C6 C5 ICOOR_INTERNAL C9 179.450847 66.626336 1.532559 C8 C7 C6 ICOOR_INTERNAL C10 -61.162450 64.102118 1.532243 C9 C8 C7 ICOOR_INTERNAL C11 -55.888355 64.351085 1.530274 C10 C9 C8 ICOOR_INTERNAL C12 -60.253762 66.503370 1.520689 C11 C10 C9 ICOOR_INTERNAL H1 -121.277086 72.171469 1.096317 C2 C1 C3 ICOOR_INTERNAL H2 123.514473 71.371720 1.095271 C2 C1 C3 ICOOR_INTERNAL H3 120.840427 70.924904 1.097648 C3 C2 C4 ICOOR_INTERNAL H4 -123.219737 70.076557 1.097106 C3 C2 C4 ICOOR_INTERNAL H5 123.015546 70.378293 1.096604 C4 C3 C5 ICOOR_INTERNAL H6 -121.144010 72.470984 1.095817 C4 C3 C5 ICOOR_INTERNAL H7 123.742901 70.119325 1.095778 C5 C4 C6 ICOOR_INTERNAL H8 -119.908482 70.456734 1.096082 C5 C4 C6 ICOOR_INTERNAL H9 -122.404784 71.280680 1.097313 C6 C5 C7 ICOOR_INTERNAL H10 122.615599 71.715078 1.097333 C6 C5 C7 ICOOR_INTERNAL H11 -123.631640 69.871817 1.095747 C7 C6 C8 ICOOR_INTERNAL H12 121.131166 72.721150 1.096089 C7 C6 C8 ICOOR_INTERNAL H13 119.746096 70.530288 1.096091 C8 C7 C9 ICOOR_INTERNAL H14 -123.754808 70.105091 1.095707 C8 C7 C9 ICOOR_INTERNAL H15 122.165790 71.230063 1.097467 C9 C8 C10 ICOOR_INTERNAL H16 -123.187975 71.537733 1.096665 C9 C8 C10 ICOOR_INTERNAL H17 123.048006 70.567107 1.096331 C10 C9 C11 ICOOR_INTERNAL H18 -122.208584 71.845433 1.097527 C10 C9 C11 ICOOR_INTERNAL H19 -120.481908 71.730734 1.096806 C11 C10 C12 ICOOR_INTERNAL H20 123.483414 69.552608 1.095389 C11 C10 C12 ICOOR_INTERNAL H21 -174.695987 69.940935 1.094750 C12 C11 C10 ICOOR_INTERNAL H22 -119.371192 68.471002 1.093906 C12 C11 H21 ICOOR_INTERNAL H23 119.539907 68.970157 1.094561 C12 C11 H21 ICOOR_INTERNAL CONN1 0.338030 62.097259 1.412048 OD2 C1 O1