@MOLECULE hexyl (29R,31S,32R)-32-hydroxy-31-methyl-28-oxo-39-oxa-33-aza-34,35-diazoniaoctacyclo[BLAH.BLAH.BLAH.BLAH.BLAH.BLAH.BLAH.BLAH.BLAH]octacosa-3(7),4(6),5(9),8(19),10(21),11(33),18(20),22,24,26(35),27(34)-undecaene-32-carboxylate 69 76 0 0 0 SMALL GASTEIGER @ATOM 1 C 4.4537 -1.9063 -0.5222 C.3 1 UNL111111111 -0.0015 2 O 3.0800 -1.4996 -0.4203 O.3 1 UNL111111111 -0.4505 3 C 2.1543 -2.4729 -0.2778 C.2 1 UNL111111111 0.5545 4 O 2.4185 -3.6397 -0.1875 O.2 1 UNL111111111 -0.4773 5 C 0.7760 -1.8182 -0.2448 C.3 1 UNL111111111 0.1560 6 O 0.6621 -0.9506 -1.3296 O.3 1 UNL111111111 -0.4918 7 C -0.3726 -2.8181 -0.3900 C.3 1 UNL111111111 -0.3656 8 C -1.3434 -2.4840 0.7633 C.3 1 UNL111111111 0.3158 9 O -0.5904 -1.7720 1.7248 O.3 1 UNL111111111 -0.3961 10 C 0.5126 -1.0854 1.1480 C.3 1 UNL111111111 0.4162 11 C 1.6084 -1.2120 2.1931 C.3 1 UNL111111111 -0.4965 12 N 0.0906 0.2839 0.9021 N.ar 1 UNL111111111 -0.3876 13 C 0.8501 1.4667 0.8870 C.ar 1 UNL111111111 0.1851 14 C 2.2059 1.6769 1.1421 C.ar 1 UNL111111111 -0.2463 15 C 2.6896 2.9769 1.0554 C.ar 1 UNL111111111 -0.0839 16 C 1.8562 4.0512 0.7173 C.ar 1 UNL111111111 -0.2047 17 C 0.5088 3.8489 0.4407 C.ar 1 UNL111111111 -0.0737 18 C -0.0036 2.5600 0.5132 C.ar 1 UNL111111111 -0.0953 19 C -1.3140 2.0156 0.2514 C.ar 1 UNL111111111 -0.0277 20 C -1.2087 0.5973 0.4699 C.ar 1 UNL111111111 0.1232 21 C -2.3066 -0.2269 0.2453 C.ar 1 UNL111111111 0.1077 22 N -2.4296 -1.6157 0.3438 N.ar 1 UNL111111111 -0.3854 23 C -3.7551 -1.9660 0.0508 C.ar 1 UNL111111111 0.1928 24 C -4.3562 -3.2243 0.0265 C.ar 1 UNL111111111 -0.2563 25 C -5.7005 -3.2784 -0.3246 C.ar 1 UNL111111111 -0.0749 26 C -6.4269 -2.1223 -0.6446 C.ar 1 UNL111111111 -0.2147 27 C -5.8292 -0.8667 -0.6235 C.ar 1 UNL111111111 -0.0485 28 C -4.4869 -0.7759 -0.2755 C.ar 1 UNL111111111 -0.1099 29 C -3.5735 0.3355 -0.1579 C.ar 1 UNL111111111 0.0121 30 C -3.6514 1.6966 -0.3399 C.ar 1 UNL111111111 -0.1641 31 C -2.5295 2.5316 -0.1441 C.ar 1 UNL111111111 -0.0974 32 C -2.9866 3.9191 -0.4470 C.2 1 UNL111111111 0.1522 33 N -4.2395 3.9659 -0.7882 N.am 1 UNL111111111 -0.4544 34 C -4.7861 2.5973 -0.7540 C.2 1 UNL111111111 0.5682 35 O -5.9178 2.3304 -1.0132 O.2 1 UNL111111111 -0.3667 36 H 4.7116 -2.5064 0.3669 H 1 UNL111111111 0.1344 37 H 4.5655 -2.5225 -1.4305 H 1 UNL111111111 0.1373 38 C 5.2101 -0.5817 -0.5965 C.3 1 UNL111111111 -0.2954 39 H 1.3206 -0.2126 -1.2793 H 1 UNL111111111 0.3382 40 H -0.8567 -2.7099 -1.3861 H 1 UNL111111111 0.2073 41 H -0.0248 -3.8670 -0.3323 H 1 UNL111111111 0.1898 42 H -1.7410 -3.3741 1.3100 H 1 UNL111111111 0.1663 43 H 2.6016 -0.9371 1.8173 H 1 UNL111111111 0.1757 44 H 1.3925 -0.5802 3.0707 H 1 UNL111111111 0.1887 45 H 1.6659 -2.2475 2.5671 H 1 UNL111111111 0.1861 46 H 2.8743 0.8607 1.3931 H 1 UNL111111111 0.1629 47 H 3.7446 3.1666 1.2535 H 1 UNL111111111 0.1466 48 H 2.2738 5.0540 0.6669 H 1 UNL111111111 0.1526 49 H -0.1347 4.6828 0.1682 H 1 UNL111111111 0.1542 50 H -3.8045 -4.1233 0.2703 H 1 UNL111111111 0.1568 51 H -6.2050 -4.2443 -0.3529 H 1 UNL111111111 0.1450 52 H -7.4770 -2.2123 -0.9140 H 1 UNL111111111 0.1553 53 H -6.3941 0.0356 -0.8738 H 1 UNL111111111 0.1821 54 H -2.3393 4.7853 -0.3866 H 1 UNL111111111 0.1725 55 H 4.9371 0.0630 0.2619 H 1 UNL111111111 0.1518 56 C 6.7191 -0.8407 -0.6146 C.3 1 UNL111111111 -0.2738 57 H 4.9005 -0.0173 -1.4987 H 1 UNL111111111 0.1575 58 H 6.9862 -1.5008 -1.4621 H 1 UNL111111111 0.1411 59 C 7.4878 0.4825 -0.7244 C.3 1 UNL111111111 -0.2687 60 H 7.0278 -1.3813 0.3001 H 1 UNL111111111 0.1385 61 C 9.0020 0.2338 -0.7094 C.3 1 UNL111111111 -0.2537 62 H 7.2023 1.0117 -1.6533 H 1 UNL111111111 0.1404 63 H 7.2086 1.1572 0.1063 H 1 UNL111111111 0.1377 64 H 9.2816 -0.4554 -1.5289 H 1 UNL111111111 0.1361 65 C 9.7713 1.5472 -0.8486 C.3 1 UNL111111111 -0.4405 66 H 9.2935 -0.2767 0.2280 H 1 UNL111111111 0.1340 67 H 10.8540 1.3771 -0.8309 H 1 UNL111111111 0.1435 68 H 9.5342 2.0532 -1.7914 H 1 UNL111111111 0.1443 69 H 9.5345 2.2398 -0.0335 H 1 UNL111111111 0.1424 @BOND 1 1 2 1 2 1 36 1 3 1 37 1 4 1 38 1 5 2 3 1 6 3 5 1 7 4 3 2 8 5 6 1 9 5 10 1 10 6 39 1 11 7 5 1 12 7 8 1 13 7 40 1 14 7 41 1 15 8 22 1 16 8 9 1 17 8 42 1 18 9 10 1 19 10 11 1 20 10 12 1 21 11 43 1 22 11 44 1 23 11 45 1 24 12 20 ar 25 12 13 ar 26 13 14 ar 27 13 18 ar 28 14 15 ar 29 14 46 1 30 15 16 ar 31 15 47 1 32 16 48 1 33 17 16 ar 34 17 49 1 35 18 17 ar 36 19 18 ar 37 19 31 ar 38 20 19 ar 39 21 20 ar 40 21 29 ar 41 22 21 ar 42 23 22 ar 43 23 28 ar 44 24 23 ar 45 24 50 1 46 25 24 ar 47 25 26 ar 48 25 51 1 49 26 27 ar 50 26 52 1 51 27 28 ar 52 27 53 1 53 28 29 ar 54 29 30 ar 55 30 34 1 56 30 31 ar 57 31 32 1 58 32 54 1 59 33 32 2 60 34 33 1 61 35 34 2 62 38 55 1 63 38 56 1 64 38 57 1 65 56 58 1 66 56 59 1 67 56 60 1 68 59 61 1 69 59 62 1 70 59 63 1 71 61 64 1 72 61 65 1 73 61 66 1 74 65 67 1 75 65 68 1 76 65 69 1