@MOLECULE ticarcillin 41 43 0 0 0 SMALL GASTEIGER @ATOM 1 S -1.3199 0.4399 1.3132 S.3 1 UNL111111111 -0.0796 2 S 2.4448 3.1528 -0.7877 S.2 1 UNL111111111 0.2528 3 O -1.6193 -1.6426 -2.5756 O.2 1 UNL111111111 -0.3836 4 O -5.6657 0.1918 -0.2772 O.3 1 UNL111111111 -0.5723 5 OXT -4.7078 -0.9101 1.4125 O.2 1 UNL111111111 -0.4565 6 O 2.0788 -2.8453 0.0739 O.2 1 UNL111111111 -0.4784 7 O 5.3509 -1.5497 0.0116 O.3 1 UNL111111111 -0.5458 8 O 4.1445 -1.0493 1.8262 O.2 1 UNL111111111 -0.4737 9 N -2.5180 -1.2470 -0.3999 N.am 1 UNL111111111 -0.5142 10 N 0.7380 -1.1030 -0.4767 N.am 1 UNL111111111 -0.5781 11 C -1.5356 -1.2848 0.7237 C.3 1 UNL111111111 -0.0264 12 C -2.5630 1.1683 0.1056 C.3 1 UNL111111111 0.0504 13 CA -3.3466 -0.0570 -0.4653 C.3 1 UNL111111111 -0.0268 14 CA -0.4562 -1.8650 -0.2811 C.3 1 UNL111111111 -0.0058 15 C -1.5386 -1.5991 -1.3960 C.2 1 UNL111111111 0.5308 16 C -3.4615 2.1386 0.8467 C.3 1 UNL111111111 -0.4764 17 C -1.8201 1.8727 -1.0201 C.3 1 UNL111111111 -0.4744 18 C -4.5925 -0.3405 0.3664 C.2 1 UNL111111111 0.6272 19 C 1.9736 -1.6774 -0.2173 C.2 1 UNL111111111 0.5969 20 C 3.1858 -0.7651 -0.4081 C.3 1 UNL111111111 -0.2714 21 C 2.8711 0.6835 -0.2865 C.ar 1 UNL111111111 -0.0658 22 C 4.2228 -1.1303 0.6323 C.2 1 UNL111111111 0.6559 23 C 2.4667 1.2834 0.9592 C.ar 1 UNL111111111 -0.1537 24 C 2.9079 1.5737 -1.3249 C.ar 1 UNL111111111 -0.2906 25 C 2.1978 2.6135 0.8468 C.ar 1 UNL111111111 -0.2763 26 H -1.8312 -1.9606 1.5466 H 1 UNL111111111 0.1956 27 HA -3.6546 0.1334 -1.5345 H 1 UNL111111111 0.2033 28 HA -0.2464 -2.9498 -0.1175 H 1 UNL111111111 0.2109 29 H -2.9267 3.0481 1.1557 H 1 UNL111111111 0.1664 30 H -4.3005 2.4676 0.2128 H 1 UNL111111111 0.1704 31 H -3.9035 1.7128 1.7615 H 1 UNL111111111 0.1753 32 H -2.5210 2.3747 -1.7047 H 1 UNL111111111 0.1653 33 H -1.1449 2.6568 -0.6487 H 1 UNL111111111 0.1684 34 H -1.2175 1.1916 -1.6343 H 1 UNL111111111 0.1545 35 H 0.6469 -0.1058 -0.6364 H 1 UNL111111111 0.3304 36 H 3.5993 -0.9945 -1.4374 H 1 UNL111111111 0.2180 37 H -6.5287 0.0229 0.1742 H 1 UNL111111111 0.3599 38 H 2.4031 0.7057 1.8764 H 1 UNL111111111 0.1934 39 H 3.1843 1.3745 -2.3456 H 1 UNL111111111 0.1823 40 H 1.8774 3.2804 1.6279 H 1 UNL111111111 0.1817 41 H 6.0670 -1.8315 0.6372 H 1 UNL111111111 0.3601 @BOND 1 1 11 1 2 1 12 1 3 2 24 ar 4 2 25 ar 5 3 15 2 6 4 18 1 7 4 37 1 8 5 18 2 9 6 19 2 10 7 22 1 11 7 41 1 12 8 22 2 13 9 11 1 14 9 13 1 15 9 15 am 16 10 14 1 17 10 19 am 18 10 35 1 19 11 14 1 20 11 26 1 21 12 13 1 22 12 16 1 23 12 17 1 24 13 18 1 25 13 27 1 26 14 15 1 27 14 28 1 28 16 29 1 29 16 30 1 30 16 31 1 31 17 32 1 32 17 33 1 33 17 34 1 34 19 20 1 35 20 21 1 36 20 22 1 37 20 36 1 38 21 23 ar 39 21 24 ar 40 23 25 ar 41 23 38 1 42 24 39 1 43 25 40 1