@MOLECULE erythromycin c 115 117 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2563 -1.7500 0.2370 O.3 1 UNL11 -0.4327 2 O -1.0761 1.6914 -0.8610 O.3 1 UNL11 -0.4311 3 O 0.6114 -0.4428 2.9693 O.3 1 UNL11 -0.5666 4 O -3.4065 -0.9259 -0.2013 O.3 1 UNL11 -0.5259 5 O -2.0672 3.3330 0.3457 O.3 1 UNL11 -0.4730 6 O 3.4069 1.7113 -0.8997 O.3 1 UNL11 -0.4615 7 O -2.7714 -2.2162 -2.8919 O.3 1 UNL11 -0.5533 8 O -4.9801 1.6893 0.4111 O.3 1 UNL11 -0.6166 9 O 6.8308 0.8203 -1.0643 O.3 1 UNL11 -0.5799 10 O 6.1984 -1.6861 -0.6090 O.3 1 UNL11 -0.5800 11 O -5.5507 4.3064 0.7835 O.3 1 UNL11 -0.5409 12 O 4.5825 -2.9778 1.4711 O.2 1 UNL11 -0.4799 13 O 2.7175 2.3326 1.1499 O.2 1 UNL11 -0.5052 14 N -2.8283 -4.9839 -1.1834 N.3 1 UNL11 -0.4030 15 C -0.6060 -0.7068 0.9385 C.3 1 UNL11 0.0508 16 C 0.4235 0.0706 0.0871 C.3 1 UNL11 -0.1892 17 C 0.1041 -1.4582 2.1245 C.3 1 UNL11 0.3132 18 C 0.0574 1.5679 -0.0106 C.3 1 UNL11 0.1164 19 C 1.3194 -2.2970 1.6745 C.3 1 UNL11 -0.3039 20 C 1.1645 2.3812 -0.7238 C.3 1 UNL11 -0.1920 21 C 2.6601 -1.7487 2.1942 C.3 1 UNL11 -0.1750 22 C -2.1918 -1.3677 -0.7350 C.3 1 UNL11 0.2862 23 C -2.3746 -2.6325 -1.6050 C.3 1 UNL11 0.0715 24 C 0.6498 -0.5311 -1.2980 C.3 1 UNL11 -0.4403 25 C -3.4208 -3.6266 -1.0298 C.3 1 UNL11 0.0069 26 C -2.2687 2.0397 -0.2078 C.3 1 UNL11 0.3333 27 C -0.8917 -2.3100 2.9089 C.3 1 UNL11 -0.5072 28 C -4.6348 2.5677 -0.6495 C.3 1 UNL11 0.2860 29 C -3.3325 2.1006 -1.3067 C.3 1 UNL11 -0.4143 30 C 3.8596 -1.3373 -0.0753 C.3 1 UNL11 -0.2639 31 C 5.4497 0.4933 -1.0990 C.3 1 UNL11 0.2698 32 C -3.6983 -3.2719 0.4404 C.3 1 UNL11 -0.3623 33 C 5.2703 -0.7241 -0.1429 C.3 1 UNL11 0.0962 34 C -4.4062 3.9279 0.0614 C.3 1 UNL11 0.0612 35 C 3.7681 -2.1199 1.2312 C.2 1 UNL11 0.4550 36 C -4.2163 -1.8364 0.5263 C.3 1 UNL11 0.1723 37 C -3.2078 3.8239 1.0389 C.3 1 UNL11 0.1153 38 C 4.7879 1.7763 -0.5115 C.3 1 UNL11 0.1031 39 C 2.4800 2.1647 -0.0174 C.2 1 UNL11 0.6022 40 C 0.8453 3.8732 -0.6717 C.3 1 UNL11 -0.4457 41 C 2.9712 -2.2941 3.5875 C.3 1 UNL11 -0.4309 42 C -5.7962 2.6172 -1.6324 C.3 1 UNL11 -0.4906 43 C 3.5734 -2.3251 -1.2053 C.3 1 UNL11 -0.4235 44 C 5.0488 0.2246 -2.5400 C.3 1 UNL11 -0.4857 45 C 5.3568 3.0510 -1.1393 C.3 1 UNL11 -0.2853 46 C -4.2910 -1.3275 1.9624 C.3 1 UNL11 -0.4895 47 C -2.7792 5.1956 1.5401 C.3 1 UNL11 -0.4644 48 C -3.4493 -6.0005 -0.3099 C.3 1 UNL11 -0.2791 49 C -2.9201 -5.4203 -2.5967 C.3 1 UNL11 -0.2876 50 C 4.9390 4.2917 -0.3553 C.3 1 UNL11 -0.4383 51 H -1.3834 -0.0283 1.3520 H 1 UNL11 0.1230 52 H 1.3983 0.0363 0.6526 H 1 UNL11 0.1713 53 H -0.1399 1.9988 0.9972 H 1 UNL11 0.1484 54 H 1.1998 -3.3452 2.0150 H 1 UNL11 0.1573 55 H 1.3191 -2.3692 0.5678 H 1 UNL11 0.1642 56 H 1.2247 2.0516 -1.7930 H 1 UNL11 0.1840 57 H 2.6176 -0.6250 2.2610 H 1 UNL11 0.1904 58 H -1.8696 -0.4674 -1.3144 H 1 UNL11 0.1691 59 H -1.3906 -3.1320 -1.7846 H 1 UNL11 0.1861 60 H 0.5835 -1.6268 -1.2850 H 1 UNL11 0.1585 61 H 1.6385 -0.2641 -1.6944 H 1 UNL11 0.1516 62 H -0.0845 -0.1707 -2.0312 H 1 UNL11 0.1579 63 H -4.3738 -3.5277 -1.6126 H 1 UNL11 0.1257 64 H -2.5011 1.3218 0.6098 H 1 UNL11 0.1207 65 H -1.7443 -1.7261 3.2697 H 1 UNL11 0.1444 66 H -0.4105 -2.7607 3.7864 H 1 UNL11 0.1607 67 H -1.2841 -3.1261 2.2858 H 1 UNL11 0.1698 68 H -3.4528 1.1148 -1.7908 H 1 UNL11 0.1689 69 H -3.0123 2.7950 -2.1070 H 1 UNL11 0.1813 70 H 3.1106 -0.5100 -0.1017 H 1 UNL11 0.1750 71 H -2.7655 -3.3905 1.0329 H 1 UNL11 0.1826 72 H -4.4371 -3.9590 0.8887 H 1 UNL11 0.1517 73 H 5.6078 -0.4162 0.8793 H 1 UNL11 0.1317 74 H -4.2724 4.7494 -0.6732 H 1 UNL11 0.1541 75 H -5.2052 -1.7371 0.0152 H 1 UNL11 0.1211 76 H -3.4497 3.1302 1.8746 H 1 UNL11 0.1303 77 H 4.8757 1.7930 0.5977 H 1 UNL11 0.1566 78 H -0.1023 0.0787 3.3796 H 1 UNL11 0.3174 79 H 1.5205 4.4603 -1.3020 H 1 UNL11 0.1444 80 H 0.8995 4.2698 0.3512 H 1 UNL11 0.1614 81 H -0.1848 4.0570 -1.0214 H 1 UNL11 0.1822 82 H 2.1557 -2.0607 4.2834 H 1 UNL11 0.1531 83 H 3.8898 -1.8541 3.9931 H 1 UNL11 0.1486 84 H 3.1155 -3.3812 3.5757 H 1 UNL11 0.1508 85 H -6.6987 3.0097 -1.1394 H 1 UNL11 0.1721 86 H -5.5822 3.2677 -2.4866 H 1 UNL11 0.1560 87 H -6.0437 1.6208 -2.0139 H 1 UNL11 0.1538 88 H 4.3573 -3.0930 -1.2777 H 1 UNL11 0.1619 89 H 2.6195 -2.8465 -1.0602 H 1 UNL11 0.1461 90 H 3.5319 -1.8256 -2.1799 H 1 UNL11 0.1561 91 H 5.4778 0.9850 -3.2063 H 1 UNL11 0.1592 92 H 5.4234 -0.7511 -2.8776 H 1 UNL11 0.1645 93 H 3.9611 0.2492 -2.6745 H 1 UNL11 0.1623 94 H 5.0256 3.1292 -2.1928 H 1 UNL11 0.1490 95 H 6.4664 2.9840 -1.1786 H 1 UNL11 0.1743 96 H -4.6616 -0.2938 2.0026 H 1 UNL11 0.1638 97 H -4.9619 -1.9430 2.5705 H 1 UNL11 0.1532 98 H -3.3012 -1.3310 2.4364 H 1 UNL11 0.1611 99 H -2.0152 5.1148 2.3220 H 1 UNL11 0.1560 100 H -3.6396 5.7429 1.9484 H 1 UNL11 0.1656 101 H -2.3494 5.7991 0.7301 H 1 UNL11 0.1588 102 H -3.5664 -1.6467 -2.8459 H 1 UNL11 0.3166 103 H -4.7723 0.7580 0.1860 H 1 UNL11 0.3488 104 H 7.3717 0.0084 -1.1962 H 1 UNL11 0.3473 105 H 6.1356 -2.4919 -0.0404 H 1 UNL11 0.3505 106 H -3.1405 -5.8125 0.7321 H 1 UNL11 0.1463 107 H -4.5466 -6.0417 -0.3606 H 1 UNL11 0.1178 108 H -3.0553 -6.9967 -0.5752 H 1 UNL11 0.1482 109 H -3.9361 -5.6793 -2.9267 H 1 UNL11 0.1184 110 H -2.5375 -4.6269 -3.2633 H 1 UNL11 0.1641 111 H -2.2682 -6.2989 -2.7323 H 1 UNL11 0.1471 112 H -5.8939 3.5389 1.2961 H 1 UNL11 0.3322 113 H 5.3005 4.2548 0.6800 H 1 UNL11 0.1498 114 H 5.3426 5.2024 -0.8105 H 1 UNL11 0.1391 115 H 3.8485 4.3983 -0.3143 H 1 UNL11 0.1448 @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