@MOLECULE erythromycin c 115 117 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5579 -1.5886 -0.0638 O.3 1 UNL11 -0.4026 2 O -0.5527 2.2763 0.1444 O.3 1 UNL11 -0.5129 3 O 0.8567 -0.6867 2.3782 O.3 1 UNL11 -0.5995 4 O -3.2324 -2.2405 1.2946 O.3 1 UNL11 -0.4581 5 O -2.6014 1.9766 1.1245 O.3 1 UNL11 -0.4567 6 O 3.9195 1.1433 -0.6132 O.3 1 UNL11 -0.4561 7 O -3.5931 -0.7868 -2.0297 O.3 1 UNL11 -0.5827 8 O -1.5582 4.5157 -0.9784 O.3 1 UNL11 -0.5969 9 O 7.1739 -0.2406 -0.8047 O.3 1 UNL11 -0.5795 10 O 6.0605 -2.5933 -1.2667 O.3 1 UNL11 -0.5747 11 O -4.2825 4.4115 -0.9948 O.3 1 UNL11 -0.5413 12 O 3.8638 -4.1153 0.1998 O.2 1 UNL11 -0.4703 13 O 3.2296 1.5477 1.4890 O.2 1 UNL11 -0.5036 14 N -5.6694 -2.9049 -2.0705 N.3 1 UNL11 -0.3981 15 C -0.7097 -0.7472 0.7025 C.3 1 UNL11 0.0632 16 C 0.1944 0.0319 -0.2834 C.3 1 UNL11 -0.1545 17 C 0.1104 -1.6616 1.6670 C.3 1 UNL11 0.3078 18 C 0.5480 1.4022 0.3344 C.3 1 UNL11 0.1310 19 C 1.0447 -2.6479 0.9310 C.3 1 UNL11 -0.3334 20 C 1.7601 2.0437 -0.3905 C.3 1 UNL11 -0.1981 21 C 2.5009 -2.5598 1.4070 C.3 1 UNL11 -0.1887 22 C -2.9326 -1.4080 0.1929 C.3 1 UNL11 0.2448 23 C -3.6265 -1.8668 -1.1109 C.3 1 UNL11 0.0759 24 C -0.4638 0.2001 -1.6512 C.3 1 UNL11 -0.4282 25 C -5.1398 -2.1397 -0.9049 C.3 1 UNL11 0.0247 26 C -1.3412 2.5575 1.2894 C.3 1 UNL11 0.3492 27 C -0.8004 -2.4003 2.6404 C.3 1 UNL11 -0.5119 28 C -2.2250 4.6923 0.2593 C.3 1 UNL11 0.2863 29 C -1.4129 4.0836 1.4078 C.3 1 UNL11 -0.4261 30 C 3.7754 -1.9481 -0.7622 C.3 1 UNL11 -0.2602 31 C 5.7783 -0.2668 -1.0616 C.3 1 UNL11 0.2721 32 C -5.3180 -2.9902 0.3668 C.3 1 UNL11 -0.3633 33 C 5.2750 -1.6530 -0.5598 C.3 1 UNL11 0.0931 34 C -3.5915 3.9714 0.1478 C.3 1 UNL11 0.0350 35 C 3.4068 -3.0023 0.2758 C.2 1 UNL11 0.4558 36 C -4.6276 -2.3235 1.5581 C.3 1 UNL11 0.1534 37 C -3.3848 2.4440 0.0286 C.3 1 UNL11 0.1137 38 C 5.2564 0.8875 -0.1540 C.3 1 UNL11 0.1037 39 C 3.0160 1.5656 0.3050 C.2 1 UNL11 0.5994 40 C 1.7632 3.5678 -0.2976 C.3 1 UNL11 -0.4367 41 C 2.7459 -3.4339 2.6358 C.3 1 UNL11 -0.4377 42 C -2.3955 6.1994 0.4057 C.3 1 UNL11 -0.4776 43 C 3.4415 -2.5123 -2.1409 C.3 1 UNL11 -0.4211 44 C 5.5417 -0.0208 -2.5415 C.3 1 UNL11 -0.4862 45 C 6.0661 2.1712 -0.3448 C.3 1 UNL11 -0.2865 46 C -4.7089 -3.1730 2.8233 C.3 1 UNL11 -0.4667 47 C -4.7101 1.7059 0.1634 C.3 1 UNL11 -0.4763 48 C -7.1290 -3.1218 -1.9339 C.3 1 UNL11 -0.2843 49 C -5.3948 -2.2070 -3.3471 C.3 1 UNL11 -0.2727 50 C 5.7366 3.2092 0.7252 C.3 1 UNL11 -0.4387 51 H -1.3121 -0.0398 1.3191 H 1 UNL11 0.1521 52 H 1.1503 -0.5338 -0.4235 H 1 UNL11 0.1543 53 H 0.7736 1.3026 1.4273 H 1 UNL11 0.1667 54 H 0.6682 -3.6829 1.0562 H 1 UNL11 0.1639 55 H 0.9757 -2.4789 -0.1630 H 1 UNL11 0.1603 56 H 1.7660 1.7451 -1.4685 H 1 UNL11 0.1793 57 H 2.7531 -1.4929 1.6586 H 1 UNL11 0.1806 58 H -3.1641 -0.3537 0.4708 H 1 UNL11 0.1390 59 H -3.1073 -2.7342 -1.5695 H 1 UNL11 0.1647 60 H -0.7302 -0.7749 -2.0846 H 1 UNL11 0.1623 61 H 0.2025 0.7002 -2.3647 H 1 UNL11 0.1441 62 H -1.3726 0.8139 -1.5814 H 1 UNL11 0.1446 63 H -5.6660 -1.1561 -0.7876 H 1 UNL11 0.1278 64 H -0.9573 2.0526 2.2047 H 1 UNL11 0.1430 65 H -1.4828 -1.7139 3.1564 H 1 UNL11 0.1620 66 H -0.2354 -2.9523 3.3951 H 1 UNL11 0.1426 67 H -1.4375 -3.1259 2.1067 H 1 UNL11 0.1909 68 H -0.3887 4.5073 1.4103 H 1 UNL11 0.1775 69 H -1.8629 4.3557 2.3807 H 1 UNL11 0.1684 70 H 3.1967 -1.0073 -0.6042 H 1 UNL11 0.1737 71 H -4.8891 -3.9988 0.1911 H 1 UNL11 0.1783 72 H -6.3868 -3.1495 0.5893 H 1 UNL11 0.1509 73 H 5.5505 -1.7499 0.5213 H 1 UNL11 0.1291 74 H -4.2660 4.2353 0.9883 H 1 UNL11 0.1526 75 H -5.0174 -1.2946 1.7355 H 1 UNL11 0.1145 76 H -2.8582 2.1933 -0.9176 H 1 UNL11 0.1321 77 H 5.2382 0.5725 0.9136 H 1 UNL11 0.1541 78 H 1.2654 -1.0595 3.1821 H 1 UNL11 0.3323 79 H 2.6350 4.0001 -0.8055 H 1 UNL11 0.1526 80 H 1.7751 3.9130 0.7436 H 1 UNL11 0.1550 81 H 0.8688 3.9994 -0.7731 H 1 UNL11 0.1716 82 H 2.0449 -3.2056 3.4434 H 1 UNL11 0.1381 83 H 3.7630 -3.3041 3.0251 H 1 UNL11 0.1486 84 H 2.6369 -4.5012 2.3928 H 1 UNL11 0.1642 85 H -3.0571 6.5931 -0.3809 H 1 UNL11 0.1732 86 H -2.8306 6.4728 1.3708 H 1 UNL11 0.1509 87 H -1.4333 6.7161 0.2978 H 1 UNL11 0.1631 88 H 3.9367 -3.4777 -2.3158 H 1 UNL11 0.1603 89 H 2.3621 -2.6720 -2.2586 H 1 UNL11 0.1456 90 H 3.7702 -1.8449 -2.9447 H 1 UNL11 0.1578 91 H 6.1571 0.8163 -2.8980 H 1 UNL11 0.1586 92 H 5.8180 -0.9017 -3.1376 H 1 UNL11 0.1661 93 H 4.4945 0.2299 -2.7515 H 1 UNL11 0.1652 94 H 5.8836 2.5856 -1.3548 H 1 UNL11 0.1485 95 H 7.1515 1.9270 -0.3124 H 1 UNL11 0.1743 96 H -4.1515 -2.7043 3.6439 H 1 UNL11 0.1569 97 H -5.7447 -3.3101 3.1473 H 1 UNL11 0.1492 98 H -4.2653 -4.1652 2.6638 H 1 UNL11 0.1622 99 H -4.7148 0.7624 -0.3967 H 1 UNL11 0.1590 100 H -5.5359 2.3154 -0.2361 H 1 UNL11 0.1756 101 H -4.9371 1.4849 1.2141 H 1 UNL11 0.1607 102 H -2.8010 -0.2239 -1.8925 H 1 UNL11 0.3265 103 H -1.0541 3.6710 -0.9739 H 1 UNL11 0.3499 104 H 7.5974 -1.0515 -1.1668 H 1 UNL11 0.3472 105 H 5.7559 -3.5036 -1.0400 H 1 UNL11 0.3470 106 H -7.3109 -3.8509 -1.1282 H 1 UNL11 0.1419 107 H -7.7088 -2.2112 -1.7286 H 1 UNL11 0.1187 108 H -7.5186 -3.5790 -2.8584 H 1 UNL11 0.1445 109 H -5.6526 -1.1365 -3.3439 H 1 UNL11 0.1334 110 H -4.3161 -2.2933 -3.5734 H 1 UNL11 0.1621 111 H -5.9317 -2.7010 -4.1707 H 1 UNL11 0.1318 112 H -3.6488 4.5363 -1.7392 H 1 UNL11 0.3348 113 H 5.8266 2.7913 1.7359 H 1 UNL11 0.1535 114 H 6.4114 4.0696 0.6628 H 1 UNL11 0.1398 115 H 4.7118 3.5846 0.6246 H 1 UNL11 0.1425 @BOND 1 1 15 1 2 1 22 1 3 2 18 1 4 2 26 1 5 3 17 1 6 3 78 1 7 4 22 1 8 4 36 1 9 5 26 1 10 5 37 1 11 6 38 1 12 6 39 1 13 7 23 1 14 7 102 1 15 8 28 1 16 8 103 1 17 9 31 1 18 9 104 1 19 10 33 1 20 10 105 1 21 11 34 1 22 11 112 1 23 12 35 2 24 13 39 2 25 14 25 1 26 14 48 1 27 14 49 1 28 15 16 1 29 15 51 1 30 16 18 1 31 16 24 1 32 16 52 1 33 17 15 1 34 17 19 1 35 17 27 1 36 18 20 1 37 18 53 1 38 19 21 1 39 19 54 1 40 19 55 1 41 20 39 1 42 20 40 1 43 20 56 1 44 21 35 1 45 21 41 1 46 21 57 1 47 22 23 1 48 22 58 1 49 23 25 1 50 23 59 1 51 24 60 1 52 24 61 1 53 24 62 1 54 25 32 1 55 25 63 1 56 26 29 1 57 26 64 1 58 27 65 1 59 27 66 1 60 27 67 1 61 28 29 1 62 28 34 1 63 28 42 1 64 29 68 1 65 29 69 1 66 30 33 1 67 30 35 1 68 30 43 1 69 30 70 1 70 31 33 1 71 31 44 1 72 32 36 1 73 32 71 1 74 32 72 1 75 33 73 1 76 34 37 1 77 34 74 1 78 36 46 1 79 36 75 1 80 37 47 1 81 37 76 1 82 38 31 1 83 38 45 1 84 38 77 1 85 40 79 1 86 40 80 1 87 40 81 1 88 41 82 1 89 41 83 1 90 41 84 1 91 42 85 1 92 42 86 1 93 42 87 1 94 43 88 1 95 43 89 1 96 43 90 1 97 44 91 1 98 44 92 1 99 44 93 1 100 45 50 1 101 45 94 1 102 45 95 1 103 46 96 1 104 46 97 1 105 46 98 1 106 47 99 1 107 47 100 1 108 47 101 1 109 48 106 1 110 48 107 1 111 48 108 1 112 49 109 1 113 49 110 1 114 49 111 1 115 50 113 1 116 50 114 1 117 50 115 1