@MOLECULE (2e)-2-{[(2s)-2-{[(2z)-2-acetamido-3-(4-hydroxyphenyl)-2-propenoyl]amino}-3-(4-hydroxyphenyl)propyl]amino}-3-(3,4-dihydroxyphenyl)acrylic acid 69 71 0 0 0 SMALL GASTEIGER @ATOM 1 O 1.7303 0.3016 2.4537 O.2 1 UNL1111111111 -0.4779 2 O 5.5548 5.7383 -0.4408 O.3 1 UNL1111111111 -0.4738 3 O -2.5630 -1.0419 -1.9740 O.3 1 UNL1111111111 -0.5737 4 OXT -4.3005 0.3212 -2.2882 O.2 1 UNL1111111111 -0.4514 5 O -8.4742 1.3803 -0.1970 O.3 1 UNL1111111111 -0.4260 6 O 4.0923 1.1120 0.9612 O.2 1 UNL1111111111 -0.4715 7 O -9.0545 -1.0992 0.3974 O.3 1 UNL1111111111 -0.4256 8 O 4.0200 -7.2306 -1.0462 O.3 1 UNL1111111111 -0.4693 9 N 1.2699 0.7333 0.2614 N.am 1 UNL1111111111 -0.6159 10 N -1.6079 1.1195 -0.4150 N.pl3 1 UNL1111111111 -0.4880 11 N 3.9630 -1.0981 0.4919 N.am 1 UNL1111111111 -0.5672 12 C 0.5260 1.9645 0.5684 C.3 1 UNL1111111111 0.0936 13 C 0.6574 2.9787 -0.5895 C.3 1 UNL1111111111 -0.3094 14 C -0.9662 1.5868 0.8310 C.3 1 UNL1111111111 -0.1292 15 C 1.9783 3.6833 -0.5571 C.ar 1 UNL1111111111 -0.0642 16 C 3.0759 3.1679 -1.2478 C.ar 1 UNL1111111111 -0.0801 17 C 2.1076 4.8793 0.1614 C.ar 1 UNL1111111111 -0.0969 18 C 1.8908 0.0337 1.2871 C.2 1 UNL1111111111 0.5946 19 CA -2.8943 0.5751 -0.3148 C.2 1 UNL1111111111 0.1088 20 C 2.6009 -1.2098 0.8018 C.2 1 UNL1111111111 0.0980 21 C 4.3015 3.8307 -1.2338 C.ar 1 UNL1111111111 -0.2963 22 C 3.3179 5.5591 0.1933 C.ar 1 UNL1111111111 -0.2353 23 C 4.4025 5.0189 -0.5064 C.ar 1 UNL1111111111 0.2864 24 C -3.7304 0.6234 0.7382 C.2 1 UNL1111111111 -0.2684 25 C 1.9079 -2.3567 0.6710 C.2 1 UNL1111111111 -0.2523 26 C -3.3698 -0.0058 -1.6092 C.2 1 UNL1111111111 0.6203 27 C -5.1166 0.1506 0.6583 C.ar 1 UNL1111111111 0.0108 28 C 2.4936 -3.6232 0.2407 C.ar 1 UNL1111111111 -0.0602 29 C -6.1222 1.0441 0.2624 C.ar 1 UNL1111111111 -0.2449 30 C -5.4257 -1.1707 0.9690 C.ar 1 UNL1111111111 -0.1589 31 C 4.6679 0.1067 0.6187 C.2 1 UNL1111111111 0.5978 32 C 3.5069 -4.2317 0.9861 C.ar 1 UNL1111111111 -0.0994 33 C 2.0118 -4.2468 -0.9199 C.ar 1 UNL1111111111 -0.0868 34 C -7.4319 0.5939 0.1747 C.ar 1 UNL1111111111 0.2010 35 C -6.7452 -1.6256 0.8890 C.ar 1 UNL1111111111 -0.2480 36 C -7.7459 -0.7474 0.4954 C.ar 1 UNL1111111111 0.1898 37 C 4.0514 -5.4487 0.5845 C.ar 1 UNL1111111111 -0.3076 38 C 2.5377 -5.4598 -1.3387 C.ar 1 UNL1111111111 -0.2427 39 C 6.1208 0.0321 0.2593 C.3 1 UNL1111111111 -0.5237 40 C 3.5560 -6.0445 -0.5755 C.ar 1 UNL1111111111 0.2859 41 H 0.9372 2.4181 1.5142 H 1 UNL1111111111 0.1753 42 H 0.4955 2.4820 -1.5680 H 1 UNL1111111111 0.1562 43 H -0.1783 3.7099 -0.5286 H 1 UNL1111111111 0.1704 44 H -1.5171 2.4842 1.1994 H 1 UNL1111111111 0.1517 45 H -1.0092 0.8164 1.6344 H 1 UNL1111111111 0.1517 46 H 1.5800 0.6069 -0.6906 H 1 UNL1111111111 0.3098 47 H -0.9666 0.5573 -0.9810 H 1 UNL1111111111 0.2978 48 H 2.9812 2.2386 -1.8058 H 1 UNL1111111111 0.1399 49 H 1.2521 5.2827 0.7013 H 1 UNL1111111111 0.1526 50 H 5.1533 3.4285 -1.7674 H 1 UNL1111111111 0.1543 51 H 3.4373 6.4881 0.7476 H 1 UNL1111111111 0.1748 52 H -3.4345 1.0190 1.7064 H 1 UNL1111111111 0.1779 53 H 0.8375 -2.3872 0.8895 H 1 UNL1111111111 0.1843 54 H 4.4378 -1.9442 0.1920 H 1 UNL1111111111 0.3234 55 H -5.8668 2.0677 0.0100 H 1 UNL1111111111 0.1690 56 H -4.6368 -1.8564 1.2742 H 1 UNL1111111111 0.1588 57 H 6.2934 5.2959 -0.9221 H 1 UNL1111111111 0.3237 58 H 3.8610 -3.7592 1.9043 H 1 UNL1111111111 0.1614 59 H 1.2154 -3.7705 -1.4945 H 1 UNL1111111111 0.1600 60 H -6.9797 -2.6592 1.1295 H 1 UNL1111111111 0.1595 61 H -2.8632 -1.5055 -2.7916 H 1 UNL1111111111 0.3575 62 H 4.8318 -5.9241 1.1685 H 1 UNL1111111111 0.1619 63 H 2.1749 -5.9641 -2.2318 H 1 UNL1111111111 0.1774 64 H 6.2603 -0.0110 -0.8310 H 1 UNL1111111111 0.1799 65 H 6.6377 -0.8283 0.6989 H 1 UNL1111111111 0.1753 66 H 6.6403 0.9402 0.6147 H 1 UNL1111111111 0.1944 67 H -8.1607 2.2632 -0.5179 H 1 UNL1111111111 0.3169 68 H -9.1855 -2.0558 0.6173 H 1 UNL1111111111 0.3137 69 H 4.7150 -7.6213 -0.4627 H 1 UNL1111111111 0.3279 @BOND 1 1 18 2 2 2 23 1 3 2 57 1 4 3 26 1 5 3 61 1 6 4 26 2 7 5 34 1 8 5 67 1 9 6 31 2 10 7 36 1 11 7 68 1 12 8 40 1 13 8 69 1 14 9 12 1 15 9 18 am 16 9 46 1 17 10 14 1 18 10 19 1 19 10 47 1 20 11 20 1 21 11 31 am 22 11 54 1 23 12 13 1 24 12 14 1 25 12 41 1 26 13 15 1 27 13 42 1 28 13 43 1 29 14 44 1 30 14 45 1 31 15 16 ar 32 15 17 ar 33 16 21 ar 34 16 48 1 35 17 22 ar 36 17 49 1 37 18 20 1 38 19 24 2 39 19 26 1 40 20 25 2 41 21 23 ar 42 21 50 1 43 22 23 ar 44 22 51 1 45 24 27 1 46 24 52 1 47 25 28 1 48 25 53 1 49 27 29 ar 50 27 30 ar 51 28 32 ar 52 28 33 ar 53 29 34 ar 54 29 55 1 55 30 35 ar 56 30 56 1 57 31 39 1 58 32 37 ar 59 32 58 1 60 33 38 ar 61 33 59 1 62 34 36 ar 63 35 36 ar 64 35 60 1 65 37 40 ar 66 37 62 1 67 38 40 ar 68 38 63 1 69 39 64 1 70 39 65 1 71 39 66 1