@MOLECULE antibiotic b-41d 88 92 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.0408 1.6026 -0.2615 O.3 1 UNL11 -0.4617 2 O -3.0438 0.3550 1.6836 O.3 1 UNL11 -0.4765 3 O 0.9144 0.8117 0.6848 O.3 1 UNL11 -0.4641 4 O 5.5239 -1.0633 0.0939 O.3 1 UNL11 -0.4210 5 O 3.2713 0.5460 -1.9831 O.3 1 UNL11 -0.5323 6 O 5.6442 1.0823 1.6543 O.3 1 UNL11 -0.5436 7 O 1.1071 2.4531 -0.8405 O.2 1 UNL11 -0.4796 8 C -2.7335 1.6075 1.1083 C.3 1 UNL11 0.4703 9 C -3.5755 2.6170 1.8983 C.3 1 UNL11 -0.3346 10 C -1.2204 1.9003 1.1277 C.3 1 UNL11 -0.3911 11 C -4.4043 1.3861 -0.6003 C.3 1 UNL11 0.1079 12 C -5.2683 2.4920 0.0384 C.3 1 UNL11 -0.1402 13 C -5.0574 2.4382 1.5618 C.3 1 UNL11 -0.2670 14 C -0.4986 0.7173 0.4835 C.3 1 UNL11 0.1747 15 C -2.3881 -0.7522 1.0758 C.3 1 UNL11 0.1479 16 C -0.8742 -0.5756 1.2105 C.3 1 UNL11 -0.3734 17 C 3.6530 0.2612 -0.6607 C.3 1 UNL11 0.2730 18 C -4.3955 1.3902 -2.1461 C.3 1 UNL11 -0.0909 19 C 5.2047 0.1611 -0.5584 C.3 1 UNL11 -0.0077 20 C 3.0889 1.4317 0.1780 C.3 1 UNL11 -0.2152 21 C 5.8684 1.2888 0.2694 C.3 1 UNL11 0.1098 22 C -6.7463 2.2956 -0.2963 C.3 1 UNL11 -0.4556 23 C 3.1847 -1.1073 -0.2282 C.2 1 UNL11 -0.1585 24 C -2.9095 -1.9804 1.8415 C.3 1 UNL11 -0.2996 25 C 1.6240 1.6572 -0.1067 C.2 1 UNL11 0.6199 26 C 3.8831 2.6715 -0.0957 C.2 1 UNL11 -0.1431 27 C 5.2194 2.6097 -0.0530 C.2 1 UNL11 -0.0197 28 C 4.3356 -1.7866 0.4297 C.3 1 UNL11 -0.0378 29 C -3.7249 2.6512 -2.6956 C.3 1 UNL11 -0.4429 30 C -3.6562 0.1424 -2.6460 C.3 1 UNL11 -0.4477 31 C -2.2143 -3.2097 1.3565 C.2 1 UNL11 -0.2110 32 C 1.9717 -1.6055 -0.4832 C.2 1 UNL11 -0.0975 33 C 6.1209 3.7627 -0.2942 C.3 1 UNL11 -0.4417 34 C -2.3856 -3.7650 0.1492 C.2 1 UNL11 0.0283 35 C 1.5182 -2.9116 -0.0325 C.2 1 UNL11 -0.2165 36 C -1.5934 -4.9655 -0.2893 C.3 1 UNL11 -0.3088 37 C -0.0773 -4.8214 -0.0320 C.3 1 UNL11 -0.0939 38 C 0.4415 -3.5153 -0.5565 C.2 1 UNL11 -0.1007 39 C -3.3594 -3.2638 -0.8647 C.3 1 UNL11 -0.4524 40 C 0.6780 -5.9715 -0.7121 C.3 1 UNL11 -0.4505 41 H -0.8760 2.0562 2.1651 H 1 UNL11 0.1684 42 H -1.0047 2.8337 0.5696 H 1 UNL11 0.1824 43 H -3.2429 3.6427 1.6514 H 1 UNL11 0.1554 44 H -3.4065 2.4767 2.9827 H 1 UNL11 0.1583 45 H -4.7078 0.3889 -0.2110 H 1 UNL11 0.1228 46 H -4.9259 3.4833 -0.3412 H 1 UNL11 0.1488 47 H -5.4170 1.4693 1.9617 H 1 UNL11 0.1503 48 H -5.6606 3.2175 2.0602 H 1 UNL11 0.1348 49 H -0.6961 0.6701 -0.6114 H 1 UNL11 0.1436 50 H -2.6918 -0.7931 0.0046 H 1 UNL11 0.1309 51 H -0.5757 -0.5218 2.2745 H 1 UNL11 0.1697 52 H -0.3358 -1.4459 0.7950 H 1 UNL11 0.1695 53 H -5.4527 1.3519 -2.4999 H 1 UNL11 0.1290 54 H 5.6620 0.0959 -1.5680 H 1 UNL11 0.1503 55 H 3.2116 1.1583 1.2703 H 1 UNL11 0.2130 56 H 6.9697 1.2894 0.1141 H 1 UNL11 0.1311 57 H -7.3703 3.0293 0.2270 H 1 UNL11 0.1460 58 H -6.9354 2.4180 -1.3687 H 1 UNL11 0.1445 59 H -7.0992 1.2994 -0.0072 H 1 UNL11 0.1457 60 H -4.0092 -2.0551 1.7185 H 1 UNL11 0.1555 61 H -2.7564 -1.8297 2.9293 H 1 UNL11 0.1574 62 H 3.3263 3.5739 -0.3338 H 1 UNL11 0.1736 63 H 4.2643 -1.7886 1.5335 H 1 UNL11 0.1414 64 H 4.5224 -2.8129 0.0642 H 1 UNL11 0.1474 65 H -2.6971 2.7476 -2.3145 H 1 UNL11 0.1698 66 H -3.6713 2.6327 -3.7882 H 1 UNL11 0.1375 67 H -4.2636 3.5570 -2.4014 H 1 UNL11 0.1374 68 H -2.6188 0.1376 -2.2845 H 1 UNL11 0.1593 69 H -3.6233 0.1149 -3.7400 H 1 UNL11 0.1419 70 H -4.1397 -0.7764 -2.3023 H 1 UNL11 0.1321 71 H 3.4131 -0.2269 -2.5695 H 1 UNL11 0.3199 72 H 1.2383 -1.0038 -1.0369 H 1 UNL11 0.1725 73 H -1.5039 -3.6294 2.0670 H 1 UNL11 0.1459 74 H 6.7618 3.9511 0.5818 H 1 UNL11 0.1620 75 H 5.5704 4.6927 -0.4948 H 1 UNL11 0.1570 76 H 6.7816 3.5879 -1.1556 H 1 UNL11 0.1538 77 H 5.7864 0.1317 1.8641 H 1 UNL11 0.3255 78 H 2.0805 -3.3636 0.7848 H 1 UNL11 0.1532 79 H -1.9708 -5.8664 0.2370 H 1 UNL11 0.1496 80 H -1.7592 -5.1709 -1.3660 H 1 UNL11 0.1483 81 H 0.0995 -4.8806 1.0720 H 1 UNL11 0.1451 82 H -0.1210 -3.0867 -1.3852 H 1 UNL11 0.1531 83 H -4.1291 -2.6121 -0.4268 H 1 UNL11 0.1593 84 H -3.8908 -4.0866 -1.3615 H 1 UNL11 0.1488 85 H -2.8460 -2.6856 -1.6480 H 1 UNL11 0.1595 86 H 0.5487 -5.9510 -1.7999 H 1 UNL11 0.1479 87 H 1.7539 -5.9112 -0.5105 H 1 UNL11 0.1503 88 H 0.3283 -6.9457 -0.3548 H 1 UNL11 0.1452 @BOND 1 66 29 1 2 69 30 1 3 29 67 1 4 29 65 1 5 29 18 1 6 30 70 1 7 30 68 1 8 30 18 1 9 71 5 1 10 53 18 1 11 18 11 1 12 5 17 1 13 86 40 1 14 85 39 1 15 54 19 1 16 82 38 1 17 58 22 1 18 80 36 1 19 84 39 1 20 76 33 1 21 72 32 1 22 39 83 1 23 39 34 1 24 7 25 2 25 40 87 1 26 40 88 1 27 40 37 1 28 17 19 1 29 17 23 1 30 17 20 1 31 49 14 1 32 11 1 1 33 11 45 1 34 11 12 1 35 19 4 1 36 19 21 1 37 38 35 2 38 38 37 1 39 75 33 1 40 32 23 2 41 32 35 1 42 46 12 1 43 62 26 1 44 22 59 1 45 22 12 1 46 22 57 1 47 33 27 1 48 33 74 1 49 36 37 1 50 36 34 1 51 36 79 1 52 1 8 1 53 23 28 1 54 25 20 1 55 25 3 1 56 26 27 2 57 26 20 1 58 27 21 1 59 35 78 1 60 37 81 1 61 50 15 1 62 12 13 1 63 64 28 1 64 4 28 1 65 56 21 1 66 34 31 2 67 20 55 1 68 21 6 1 69 28 63 1 70 14 3 1 71 14 10 1 72 14 16 1 73 42 10 1 74 52 16 1 75 15 16 1 76 15 2 1 77 15 24 1 78 8 10 1 79 8 2 1 80 8 9 1 81 10 41 1 82 16 51 1 83 31 24 1 84 31 73 1 85 13 9 1 86 13 47 1 87 13 48 1 88 43 9 1 89 6 77 1 90 60 24 1 91 24 61 1 92 9 44 1