@MOLECULE takacillin 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 S 0.2514 0.3387 0.0898 S.3 1 UNL1111111111 -0.0712 2 O 1.6308 -3.8387 -0.5333 O.2 1 UNL1111111111 -0.3822 3 O -2.4805 -1.4999 0.7221 O.3 1 UNL1111111111 -0.3539 4 O -3.2506 -2.1003 -1.3079 O.2 1 UNL1111111111 -0.5272 5 O 3.7112 -0.6189 2.6915 O.2 1 UNL1111111111 -0.5096 6 O -3.8504 1.0856 1.7736 O.2 1 UNL1111111111 -0.2779 7 O -4.8029 2.0941 -0.0129 O.2 1 UNL1111111111 -0.3239 8 O -4.0766 3.3708 1.7490 O.2 1 UNL1111111111 -0.3808 9 N -0.0698 -2.3306 0.1962 N.am 1 UNL1111111111 -0.5085 10 N 2.9322 -1.1594 0.6266 N.am 1 UNL1111111111 -0.5801 11 N 5.5647 1.2381 1.7927 N.3 1 UNL1111111111 -0.6085 12 C 0.3905 -1.2066 1.0669 C.3 1 UNL1111111111 -0.0306 13 C -0.3785 -0.5241 -1.4546 C.3 1 UNL1111111111 0.0487 14 C -0.8558 -1.9297 -0.9569 C.3 1 UNL1111111111 -0.0281 15 C 1.8182 -1.8951 1.1474 C.3 1 UNL1111111111 -0.0117 16 C 1.2401 -2.9226 0.1060 C.2 1 UNL1111111111 0.5347 17 C -1.4975 0.3033 -2.0549 C.3 1 UNL1111111111 -0.4754 18 C 0.7579 -0.6894 -2.4528 C.3 1 UNL1111111111 -0.4746 19 C -2.3306 -1.8695 -0.5658 C.2 1 UNL1111111111 0.5946 20 C 3.7767 -0.4764 1.4923 C.2 1 UNL1111111111 0.5321 21 C 4.8333 0.4255 0.8125 C.3 1 UNL1111111111 -0.0289 22 C -3.8142 -1.2575 1.1821 C.3 1 UNL1111111111 -0.0109 23 C 4.1443 1.2784 -0.2246 C.ar 1 UNL1111111111 -0.0381 24 C -4.2007 0.1132 0.8243 C.ar 1 UNL1111111111 -0.0414 25 C 4.4331 1.0793 -1.5754 C.ar 1 UNL1111111111 -0.1634 26 C 3.1857 2.2205 0.1532 C.ar 1 UNL1111111111 -0.1431 27 C -4.7763 0.7182 -0.2400 C.ar 1 UNL1111111111 0.1750 28 C 3.7454 1.8051 -2.5458 C.ar 1 UNL1111111111 -0.1472 29 C 2.5054 2.9488 -0.8197 C.ar 1 UNL1111111111 -0.1254 30 C 2.7787 2.7358 -2.1697 C.ar 1 UNL1111111111 -0.1503 31 C -5.3621 0.2909 -1.5059 C.3 1 UNL1111111111 -0.4527 32 C -4.2200 2.3074 1.2385 C.ar 1 UNL1111111111 0.6458 33 H -0.1596 -1.1349 2.0219 H 1 UNL1111111111 0.1937 34 H -0.7518 -2.6987 -1.7750 H 1 UNL1111111111 0.1989 35 H 2.0386 -2.3277 2.1501 H 1 UNL1111111111 0.2036 36 H -2.2778 0.5792 -1.3289 H 1 UNL1111111111 0.1708 37 H -2.0039 -0.2404 -2.8681 H 1 UNL1111111111 0.1703 38 H -1.1294 1.2454 -2.4876 H 1 UNL1111111111 0.1699 39 H 1.5232 -1.4036 -2.1251 H 1 UNL1111111111 0.1523 40 H 1.2722 0.2623 -2.6607 H 1 UNL1111111111 0.1736 41 H 0.3853 -1.0532 -3.4223 H 1 UNL1111111111 0.1645 42 H 2.9149 -0.9179 -0.3588 H 1 UNL1111111111 0.3219 43 H 5.5977 -0.2533 0.3318 H 1 UNL1111111111 0.1794 44 H -4.5123 -2.0209 0.7786 H 1 UNL1111111111 0.1663 45 H -3.6987 -1.3965 2.2819 H 1 UNL1111111111 0.1793 46 H 5.0419 2.0485 2.0880 H 1 UNL1111111111 0.2565 47 H 5.8065 0.6946 2.6135 H 1 UNL1111111111 0.2714 48 H 5.2000 0.3672 -1.8757 H 1 UNL1111111111 0.1561 49 H 2.9545 2.3816 1.2063 H 1 UNL1111111111 0.1598 50 H 3.9697 1.6489 -3.5992 H 1 UNL1111111111 0.1499 51 H 1.7533 3.6801 -0.5232 H 1 UNL1111111111 0.1602 52 H 2.2412 3.3005 -2.9287 H 1 UNL1111111111 0.1507 53 H -4.9973 -0.7093 -1.8163 H 1 UNL1111111111 0.2030 54 H -6.4636 0.2286 -1.4487 H 1 UNL1111111111 0.1805 55 H -5.1308 0.9904 -2.3287 H 1 UNL1111111111 0.1818 @BOND 1 1 12 1 2 1 13 1 3 2 16 2 4 3 19 1 5 3 22 1 6 4 19 2 7 5 20 2 8 6 24 ar 9 6 32 ar 10 7 27 ar 11 7 32 ar 12 8 32 2 13 9 12 1 14 9 14 1 15 9 16 am 16 10 15 1 17 10 20 am 18 10 42 1 19 11 21 1 20 11 46 1 21 11 47 1 22 12 15 1 23 12 33 1 24 13 14 1 25 13 17 1 26 13 18 1 27 14 19 1 28 14 34 1 29 15 16 1 30 15 35 1 31 17 36 1 32 17 37 1 33 17 38 1 34 18 39 1 35 18 40 1 36 18 41 1 37 20 21 1 38 21 23 1 39 21 43 1 40 22 24 1 41 22 44 1 42 22 45 1 43 23 25 ar 44 23 26 ar 45 24 27 ar 46 25 28 ar 47 25 48 1 48 26 29 ar 49 26 49 1 50 27 31 1 51 28 30 ar 52 28 50 1 53 29 30 ar 54 29 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 31 55 1