@MOLECULE penicillin a 49 50 0 0 0 SMALL GASTEIGER @ATOM 1 S -2.3580 -1.2246 -1.1432 S.3 1 UNL1111111111 -0.0901 2 O -1.7211 1.6542 2.1066 O.2 1 UNL1111111111 -0.3868 3 O -6.3142 0.3166 0.8814 O.3 1 UNL1111111111 -0.5687 4 OXT -5.5180 0.6288 -1.1812 O.2 1 UNL1111111111 -0.4629 5 O 1.5634 1.8584 -1.1354 O.2 1 UNL1111111111 -0.5066 6 N -3.0210 0.9880 0.2202 N.am 1 UNL1111111111 -0.5165 7 N 0.1838 0.3612 -0.1558 N.am 1 UNL1111111111 -0.6046 8 C -2.2471 0.6029 -0.9955 C.3 1 UNL1111111111 -0.0271 9 C -3.5322 -1.4260 0.3138 C.3 1 UNL1111111111 0.0534 10 CA -4.0020 0.0197 0.6727 C.3 1 UNL1111111111 -0.0271 11 CA -0.9492 1.2135 -0.3210 C.3 1 UNL1111111111 -0.0038 12 C -1.8458 1.3620 0.9668 C.2 1 UNL1111111111 0.5301 13 C -2.7723 -2.0228 1.4896 C.3 1 UNL1111111111 -0.4723 14 C -4.6805 -2.3264 -0.0972 C.3 1 UNL1111111111 -0.4787 15 C -5.3100 0.3620 -0.0329 C.2 1 UNL1111111111 0.6293 16 C 1.4366 0.7709 -0.6211 C.2 1 UNL1111111111 0.6016 17 C 2.5488 -0.2300 -0.4361 C.3 1 UNL1111111111 -0.3587 18 C 3.8782 0.5148 -0.2646 C.3 1 UNL1111111111 -0.2528 19 C 5.0418 -0.4741 -0.1405 C.3 1 UNL1111111111 -0.2734 20 C 6.3664 0.2789 0.0404 C.3 1 UNL1111111111 -0.2719 21 C 7.5352 -0.7045 0.1754 C.3 1 UNL1111111111 -0.2755 22 C 8.8604 0.0479 0.3563 C.3 1 UNL1111111111 -0.2503 23 C 10.0280 -0.9290 0.4939 C.3 1 UNL1111111111 -0.4402 24 H -2.5879 1.1076 -1.9170 H 1 UNL1111111111 0.1927 25 HA -4.1486 0.1230 1.7879 H 1 UNL1111111111 0.2043 26 HA -0.6669 2.2032 -0.7615 H 1 UNL1111111111 0.2108 27 H -3.4482 -2.2286 2.3341 H 1 UNL1111111111 0.1648 28 H -1.9842 -1.3617 1.8732 H 1 UNL1111111111 0.1569 29 H -2.2986 -2.9820 1.2381 H 1 UNL1111111111 0.1653 30 H -5.1671 -2.0117 -1.0346 H 1 UNL1111111111 0.1773 31 H -5.4640 -2.3520 0.6762 H 1 UNL1111111111 0.1689 32 H -4.3595 -3.3666 -0.2514 H 1 UNL1111111111 0.1667 33 H 0.0404 -0.5559 0.2381 H 1 UNL1111111111 0.3205 34 H 2.3727 -0.8992 0.4280 H 1 UNL1111111111 0.1610 35 H 2.5917 -0.8880 -1.3310 H 1 UNL1111111111 0.1745 36 H 4.0411 1.1981 -1.1241 H 1 UNL1111111111 0.1617 37 H 3.8341 1.1722 0.6255 H 1 UNL1111111111 0.1491 38 H -7.1994 0.5671 0.5185 H 1 UNL1111111111 0.3594 39 H 4.8765 -1.1561 0.7143 H 1 UNL1111111111 0.1355 40 H 5.0948 -1.1175 -1.0387 H 1 UNL1111111111 0.1372 41 H 6.5380 0.9554 -0.8182 H 1 UNL1111111111 0.1405 42 H 6.3146 0.9300 0.9332 H 1 UNL1111111111 0.1391 43 H 7.3663 -1.3816 1.0330 H 1 UNL1111111111 0.1353 44 H 7.5903 -1.3553 -0.7170 H 1 UNL1111111111 0.1361 45 H 8.8067 0.7004 1.2482 H 1 UNL1111111111 0.1347 46 H 9.0323 0.7234 -0.5032 H 1 UNL1111111111 0.1352 47 H 10.1249 -1.5658 -0.3924 H 1 UNL1111111111 0.1424 48 H 9.8996 -1.5872 1.3604 H 1 UNL1111111111 0.1421 49 H 10.9775 -0.3973 0.6222 H 1 UNL1111111111 0.1416 @BOND 1 1 8 1 2 1 9 1 3 2 12 2 4 3 15 1 5 3 38 1 6 4 15 2 7 5 16 2 8 6 8 1 9 6 10 1 10 6 12 am 11 7 11 1 12 7 16 am 13 7 33 1 14 8 11 1 15 8 24 1 16 9 10 1 17 9 13 1 18 9 14 1 19 10 15 1 20 10 25 1 21 11 12 1 22 11 26 1 23 13 27 1 24 13 28 1 25 13 29 1 26 14 30 1 27 14 31 1 28 14 32 1 29 16 17 1 30 17 18 1 31 17 34 1 32 17 35 1 33 18 19 1 34 18 36 1 35 18 37 1 36 19 20 1 37 19 39 1 38 19 40 1 39 20 21 1 40 20 41 1 41 20 42 1 42 21 22 1 43 21 43 1 44 21 44 1 45 22 23 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1