@MOLECULE (5e)-6-[m-(3-tert-butyl-2-cyanoguanidino)phenyl]-6-(3-pyridyl)-5-hexenoic acid 57 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.9773 3.3462 0.6685 O.3 1 UNL111111111 -0.5839 2 O -1.0633 4.9431 -0.5788 O.2 1 UNL111111111 -0.5133 3 N -1.8546 -0.8566 1.0353 N.pl3 1 UNL111111111 -0.5601 4 N -1.8923 -2.0393 -1.0081 N.pl3 1 UNL111111111 -0.5179 5 N -3.8876 -1.9511 0.2059 N.pl3 1 UNL111111111 -0.5494 6 N 5.5442 -0.3906 1.3505 N.ar 1 UNL111111111 -0.3664 7 N -5.4241 -1.1471 -1.6197 N.1 1 UNL111111111 -0.2564 8 C -2.3659 -0.1935 2.2305 C.3 1 UNL111111111 0.3211 9 C -2.7569 -1.2372 3.2963 C.3 1 UNL111111111 -0.4925 10 C -1.1813 0.6537 2.7447 C.3 1 UNL111111111 -0.4442 11 C -3.5542 0.7367 1.9251 C.3 1 UNL111111111 -0.5054 12 C 1.6432 1.9863 -2.2874 C.3 1 UNL111111111 -0.2793 13 C 2.4946 0.2272 -0.7279 C.2 1 UNL111111111 -0.0676 14 C 0.7446 3.1347 -1.8092 C.3 1 UNL111111111 -0.2409 15 C 1.6217 -0.8184 -1.2883 C.ar 1 UNL111111111 0.0554 16 C 2.5062 1.4907 -1.1748 C.2 1 UNL111111111 -0.1224 17 C -0.5290 -1.9051 -1.3546 C.ar 1 UNL111111111 0.2453 18 C 0.3034 -0.9064 -0.8420 C.ar 1 UNL111111111 -0.2390 19 C -2.4843 -1.5332 0.1532 C.cat 1 UNL111111111 0.5532 20 C 3.3420 -0.2155 0.3808 C.ar 1 UNL111111111 -0.0929 21 C -0.2879 2.6371 -0.7934 C.3 1 UNL111111111 -0.3407 22 C 2.1174 -1.7093 -2.2395 C.ar 1 UNL111111111 -0.2160 23 C -0.0362 -2.8060 -2.3193 C.ar 1 UNL111111111 -0.2626 24 C 1.2795 -2.6987 -2.7515 C.ar 1 UNL111111111 -0.0770 25 C 2.7947 -0.8748 1.4855 C.ar 1 UNL111111111 -0.0816 26 C 4.7300 0.0046 0.3565 C.ar 1 UNL111111111 0.0360 27 C -1.0976 3.7787 -0.2801 C.2 1 UNL111111111 0.6506 28 C 3.6334 -1.2820 2.5182 C.ar 1 UNL111111111 -0.2354 29 C 5.0061 -1.0211 2.4113 C.ar 1 UNL111111111 0.0429 30 C -4.7147 -1.4778 -0.7624 C.1 1 UNL111111111 0.2321 31 H -3.6529 -1.8010 3.0330 H 1 UNL111111111 0.1320 32 H -2.9499 -0.7524 4.2601 H 1 UNL111111111 0.1591 33 H -1.9420 -1.9573 3.4512 H 1 UNL111111111 0.1675 34 H -1.4143 1.1184 3.7056 H 1 UNL111111111 0.1432 35 H -0.2817 0.0396 2.8681 H 1 UNL111111111 0.1562 36 H -0.9373 1.4540 2.0325 H 1 UNL111111111 0.1645 37 H -4.4653 0.2021 1.6573 H 1 UNL111111111 0.1357 38 H -3.3094 1.4212 1.0983 H 1 UNL111111111 0.1799 39 H -3.7885 1.3615 2.7947 H 1 UNL111111111 0.1604 40 H 1.0208 1.1742 -2.7207 H 1 UNL111111111 0.1610 41 H 2.2834 2.3351 -3.1261 H 1 UNL111111111 0.1521 42 H 1.3567 3.9461 -1.3666 H 1 UNL111111111 0.1524 43 H 0.2308 3.5985 -2.6751 H 1 UNL111111111 0.1500 44 H 3.1573 2.2428 -0.7271 H 1 UNL111111111 0.1525 45 H -0.0573 -0.1998 -0.0919 H 1 UNL111111111 0.2009 46 H -0.9533 1.8671 -1.2455 H 1 UNL111111111 0.1885 47 H 0.2127 2.1098 0.0512 H 1 UNL111111111 0.1909 48 H -2.4137 -2.7702 -1.4958 H 1 UNL111111111 0.3291 49 H 3.1483 -1.6340 -2.5743 H 1 UNL111111111 0.1598 50 H -0.6755 -3.5851 -2.7247 H 1 UNL111111111 0.1580 51 H 1.6618 -3.3971 -3.4959 H 1 UNL111111111 0.1500 52 H 1.7198 -1.0684 1.5297 H 1 UNL111111111 0.1748 53 H 5.2148 0.5087 -0.4871 H 1 UNL111111111 0.1720 54 H -4.2884 -2.0031 1.1490 H 1 UNL111111111 0.3289 55 H 3.2360 -1.7955 3.3886 H 1 UNL111111111 0.1652 56 H 5.7128 -1.3222 3.1924 H 1 UNL111111111 0.1683 57 H -2.5402 4.0653 1.0426 H 1 UNL111111111 0.3554 @BOND 1 1 27 1 2 1 57 1 3 2 27 2 4 3 8 1 5 3 19 2 6 4 17 1 7 4 19 1 8 4 48 1 9 5 19 1 10 5 30 1 11 5 54 1 12 6 26 ar 13 6 29 ar 14 7 30 3 15 8 9 1 16 8 10 1 17 8 11 1 18 9 31 1 19 9 32 1 20 9 33 1 21 10 34 1 22 10 35 1 23 10 36 1 24 11 37 1 25 11 38 1 26 11 39 1 27 12 14 1 28 12 16 1 29 12 40 1 30 12 41 1 31 13 15 1 32 13 16 2 33 13 20 1 34 14 21 1 35 14 42 1 36 14 43 1 37 15 18 ar 38 15 22 ar 39 16 44 1 40 17 18 ar 41 17 23 ar 42 18 45 1 43 20 25 ar 44 20 26 ar 45 21 27 1 46 21 46 1 47 21 47 1 48 22 24 ar 49 22 49 1 50 23 24 ar 51 23 50 1 52 24 51 1 53 25 28 ar 54 25 52 1 55 26 53 1 56 28 29 ar 57 28 55 1 58 29 56 1