@MOLECULE enterobactin 75 78 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.2012 -1.1615 -2.3171 O.3 1 UNL11111111 -0.4481 2 O 0.3796 -1.7289 0.1276 O.3 1 UNL11111111 -0.4477 3 O 1.6161 0.2138 -2.2184 O.3 1 UNL11111111 -0.4074 4 O -0.5791 -0.9701 -4.4677 O.2 1 UNL11111111 -0.4638 5 O 1.2768 -3.4614 -0.9900 O.2 1 UNL11111111 -0.4462 6 O 1.6227 1.4611 -0.3347 O.2 1 UNL11111111 -0.4867 7 O -3.5216 -4.2909 -0.4080 O.2 1 UNL11111111 -0.4876 8 O -1.6091 3.4700 -2.3478 O.2 1 UNL11111111 -0.5780 9 O 4.9344 -2.1889 -0.1256 O.2 1 UNL11111111 -0.4553 10 O -4.3212 -0.5435 -0.1338 O.3 1 UNL11111111 -0.4075 11 O -3.6880 4.4787 -0.9660 O.3 1 UNL11111111 -0.4257 12 O 6.2574 1.3939 -0.4533 O.3 1 UNL11111111 -0.4067 13 O -5.8347 0.5757 1.6327 O.3 1 UNL11111111 -0.4061 14 O -4.7227 4.8594 1.4191 O.3 1 UNL11111111 -0.4173 15 O 8.2936 2.3776 0.8010 O.3 1 UNL11111111 -0.4158 16 N -2.0699 -2.5930 -0.0895 N.am 1 UNL11111111 -0.6234 17 N -1.1777 1.3200 -1.7685 N.am 1 UNL11111111 -0.5761 18 N 3.7882 -0.2903 0.3325 N.am 1 UNL11111111 -0.6376 19 C -1.1293 -3.1406 -1.0579 C.3 1 UNL11111111 0.0064 20 C -0.5320 0.9981 -3.0293 C.3 1 UNL11111111 -0.0095 21 C 2.5746 -0.7792 -0.3109 C.3 1 UNL11111111 -0.0205 22 C -1.3775 -2.5667 -2.4681 C.3 1 UNL11111111 -0.0367 23 C 1.6318 -1.4336 0.7255 C.3 1 UNL11111111 -0.0365 24 C 0.9914 1.2444 -2.9750 C.3 1 UNL11111111 -0.0511 25 C -0.7598 -0.4647 -3.3963 C.2 1 UNL11111111 0.5865 26 C 0.3096 -2.8353 -0.6657 C.2 1 UNL11111111 0.5685 27 C 1.8783 0.4396 -0.9127 C.2 1 UNL11111111 0.5753 28 C -3.2586 -3.2671 0.1814 C.2 1 UNL11111111 0.6002 29 C -1.6263 2.5952 -1.4910 C.2 1 UNL11111111 0.6335 30 C 4.9275 -1.0990 0.3933 C.2 1 UNL11111111 0.5896 31 C -4.1246 -2.5868 1.1677 C.ar 1 UNL11111111 -0.2506 32 C -2.1704 2.7971 -0.1363 C.ar 1 UNL11111111 -0.2666 33 C 6.0822 -0.4783 1.0845 C.ar 1 UNL11111111 -0.2483 34 C -4.5923 -1.2947 0.9535 C.ar 1 UNL11111111 0.2377 35 C -3.1946 3.7296 0.0305 C.ar 1 UNL11111111 0.2962 36 C 6.6717 0.6944 0.6255 C.ar 1 UNL11111111 0.2353 37 C -4.5082 -3.2857 2.3222 C.ar 1 UNL11111111 -0.1011 38 C -1.6822 2.0791 0.9699 C.ar 1 UNL11111111 -0.1064 39 C 6.6235 -1.1427 2.1965 C.ar 1 UNL11111111 -0.1037 40 C -5.4419 -0.6901 1.9169 C.ar 1 UNL11111111 0.1822 41 C -3.7530 3.9136 1.3254 C.ar 1 UNL11111111 0.1706 42 C 7.8001 1.2208 1.3089 C.ar 1 UNL11111111 0.1820 43 C -5.3316 -2.6825 3.2575 C.ar 1 UNL11111111 -0.1561 44 C -2.2494 2.2568 2.2165 C.ar 1 UNL11111111 -0.1589 45 C 7.7248 -0.6233 2.8569 C.ar 1 UNL11111111 -0.1547 46 C -5.8029 -1.3760 3.0644 C.ar 1 UNL11111111 -0.2309 47 C -3.2950 3.1772 2.4019 C.ar 1 UNL11111111 -0.2180 48 C 8.3156 0.5711 2.4186 C.ar 1 UNL11111111 -0.2267 49 H -1.2486 -4.2706 -1.1114 H 1 UNL11111111 0.2106 50 H -0.9696 1.6509 -3.8461 H 1 UNL11111111 0.2126 51 H 2.8378 -1.5375 -1.1123 H 1 UNL11111111 0.2256 52 H -2.4201 -2.7349 -2.7976 H 1 UNL11111111 0.1643 53 H -0.6742 -2.9820 -3.2170 H 1 UNL11111111 0.1689 54 H 1.3394 -0.7372 1.5359 H 1 UNL11111111 0.1603 55 H 1.2155 2.2487 -2.5603 H 1 UNL11111111 0.1780 56 H 2.0927 -2.3508 1.1430 H 1 UNL11111111 0.1646 57 H 1.4629 1.1286 -3.9717 H 1 UNL11111111 0.1690 58 H -1.7695 -1.7830 0.4330 H 1 UNL11111111 0.3329 59 H -1.1631 0.5960 -1.0647 H 1 UNL11111111 0.3292 60 H 3.7026 0.5423 0.9059 H 1 UNL11111111 0.3310 61 H -4.1541 -4.3057 2.4705 H 1 UNL11111111 0.1663 62 H -0.8294 1.4153 0.8484 H 1 UNL11111111 0.1540 63 H 6.1780 -2.0832 2.5232 H 1 UNL11111111 0.1661 64 H -5.6252 -3.2246 4.1541 H 1 UNL11111111 0.1583 65 H -1.8865 1.6894 3.0693 H 1 UNL11111111 0.1524 66 H 8.1445 -1.1395 3.7194 H 1 UNL11111111 0.1597 67 H -6.4446 -0.9142 3.8100 H 1 UNL11111111 0.1609 68 H -3.7255 3.3136 3.3896 H 1 UNL11111111 0.1537 69 H 9.1706 0.9786 2.9521 H 1 UNL11111111 0.1625 70 H -3.6071 -0.9386 -0.7024 H 1 UNL11111111 0.3301 71 H -3.1021 4.4070 -1.7892 H 1 UNL11111111 0.3675 72 H 5.4371 1.0004 -0.8558 H 1 UNL11111111 0.3290 73 H -6.4634 0.9215 2.3143 H 1 UNL11111111 0.3134 74 H -5.0362 4.9515 2.3531 H 1 UNL11111111 0.3111 75 H 9.0773 2.6985 1.3125 H 1 UNL11111111 0.3175 @BOND 1 4 25 2 2 57 24 1 3 50 20 1 4 25 20 1 5 25 1 1 6 53 22 1 7 20 24 1 8 20 17 1 9 24 55 1 10 24 3 1 11 52 22 1 12 22 1 1 13 22 19 1 14 8 29 2 15 3 27 1 16 71 11 1 17 17 29 am 18 17 59 1 19 29 32 1 20 51 21 1 21 49 19 1 22 19 26 1 23 19 16 1 24 5 26 2 25 11 35 1 26 27 6 2 27 27 21 1 28 72 12 1 29 70 10 1 30 26 2 1 31 12 36 1 32 7 28 2 33 21 18 1 34 21 23 1 35 32 35 ar 36 32 38 ar 37 10 34 1 38 9 30 2 39 16 28 am 40 16 58 1 41 35 41 ar 42 2 23 1 43 28 31 1 44 18 30 am 45 18 60 1 46 30 33 1 47 36 33 ar 48 36 42 ar 49 23 56 1 50 23 54 1 51 15 42 1 52 15 75 1 53 62 38 1 54 34 31 ar 55 34 40 ar 56 38 44 ar 57 33 39 ar 58 31 37 ar 59 42 48 ar 60 41 14 1 61 41 47 ar 62 14 74 1 63 13 40 1 64 13 73 1 65 40 46 ar 66 39 63 1 67 39 45 ar 68 44 47 ar 69 44 65 1 70 37 61 1 71 37 43 ar 72 47 68 1 73 48 45 ar 74 48 69 1 75 45 66 1 76 46 43 ar 77 46 67 1 78 43 64 1