196402 -OEChem-05132422142D 81 90 0 1 0 0 0 0 0999 V2000 6.2955 -3.9425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4065 -0.9021 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 1.1379 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3939 -4.9782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7543 2.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2719 -1.0274 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0920 -4.5227 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0108 -4.2524 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3172 5.0684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9130 -1.4894 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5336 -2.3554 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9734 0.1382 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4734 -2.6975 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7394 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2073 -0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4130 -2.3554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 -1.4894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9734 0.1382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8145 -3.0589 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8818 -1.7605 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7237 1.1127 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2767 -3.7204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7236 -0.1635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4198 0.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2212 -3.0126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0604 -1.8607 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1384 1.1666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 -3.4249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6641 -2.3834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8721 2.1016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0694 -4.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9124 0.8609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4382 -0.1716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0482 -4.0398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1144 1.5304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2574 -1.1974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7355 -4.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1017 -2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5158 -3.3723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5947 -2.0175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8027 2.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0898 2.7246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8048 -4.7797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1710 -3.1679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2979 -3.9953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3769 -2.6405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9511 3.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2382 3.7135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -4.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2285 -3.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 4.0795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2340 -2.2765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0800 -1.7043 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 -0.6606 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6026 -3.6416 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4924 -1.6526 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 1.5875 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8013 -2.7938 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9598 -2.4725 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6589 1.5596 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9594 -5.0062 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4958 1.0707 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 0.2288 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 -4.8000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1937 -2.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9388 -3.5992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6867 -1.4044 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2877 2.0813 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5128 2.4977 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9972 -5.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3652 2.1936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0576 -0.4457 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7128 -5.3928 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6860 -2.7816 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2059 -4.6085 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9539 -2.4136 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5281 3.6834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 4.0998 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5878 -4.0255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8322 5.4546 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 34 1 0 0 0 0 4 70 1 0 0 0 0 5 35 1 0 0 0 0 5 71 1 0 0 0 0 6 36 1 0 0 0 0 6 72 1 0 0 0 0 7 49 1 0 0 0 0 7 79 1 0 0 0 0 8 50 1 0 0 0 0 8 80 1 0 0 0 0 9 51 1 0 0 0 0 9 81 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 52 1 1 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 11 53 1 1 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 54 1 6 0 0 0 13 16 2 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 17 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 1 0 0 0 19 55 1 0 0 0 0 20 29 1 1 0 0 0 20 56 1 0 0 0 0 21 30 1 6 0 0 0 21 57 1 0 0 0 0 22 31 2 0 0 0 0 23 32 2 0 0 0 0 24 33 2 0 0 0 0 25 34 2 0 0 0 0 25 58 1 0 0 0 0 26 36 2 0 0 0 0 26 59 1 0 0 0 0 27 35 2 0 0 0 0 27 60 1 0 0 0 0 28 37 2 0 0 0 0 28 38 1 0 0 0 0 29 39 2 0 0 0 0 29 40 1 0 0 0 0 30 41 2 0 0 0 0 30 42 1 0 0 0 0 31 34 1 0 0 0 0 31 61 1 0 0 0 0 32 35 1 0 0 0 0 32 62 1 0 0 0 0 33 36 1 0 0 0 0 33 63 1 0 0 0 0 37 43 1 0 0 0 0 37 64 1 0 0 0 0 38 44 2 0 0 0 0 38 65 1 0 0 0 0 39 45 1 0 0 0 0 39 66 1 0 0 0 0 40 46 2 0 0 0 0 40 67 1 0 0 0 0 41 47 1 0 0 0 0 41 68 1 0 0 0 0 42 48 2 0 0 0 0 42 69 1 0 0 0 0 43 49 2 0 0 0 0 43 73 1 0 0 0 0 44 49 1 0 0 0 0 44 74 1 0 0 0 0 45 50 2 0 0 0 0 45 75 1 0 0 0 0 46 50 1 0 0 0 0 46 76 1 0 0 0 0 47 51 2 0 0 0 0 47 77 1 0 0 0 0 48 51 1 0 0 0 0 48 78 1 0 0 0 0 M END > 196402 > 1 > 1080 > 9 > 6 > 3 > AAADceB8PAAAAAAAAAAAAAAAAAAAASJEgAAwYMGDAAAAAGgBVAAAGgAACAAADRSgmAIwBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJyKGMRqCeCClwBUIuAeA4PwOoAABCAAYAABAAAIQADAAAAAAAAAAAA== > (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol > (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol > (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol > (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol > (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol > (2R,3R,10R,11R,18S,19S)-3,11,19-tris(4-hydroxyphenyl)-4,12,20-trioxaheptacyclo[16.6.1.12,5.110,13.021,25.09,27.017,26]heptacosa-1(25),5,7,9(27),13,15,17(26),21,23-nonaene-7,15,23-triol > InChI=1S/C42H30O9/c43-22-7-1-19(2-8-22)40-37-28-13-25(46)17-32-35(28)39(42(50-32)21-5-11-24(45)12-6-21)30-15-27(48)18-33-36(30)38(29-14-26(47)16-31(49-40)34(29)37)41(51-33)20-3-9-23(44)10-4-20/h1-18,37-48H/t37-,38-,39+,40+,41+,42-/m1/s1 > KUTVNHOAKHJJFL-ZSIJVUTGSA-N > 6.8 > 678.18898253 > C42H30O9 > 678.7 > C1=CC(=CC=C1C2C3C4=C5C(C(OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8C(C(OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O > C1=CC(=CC=C1[C@H]2[C@@H]3C4=C5[C@@H]([C@H](OC5=CC(=C4)O)C6=CC=C(C=C6)O)C7=C8[C@H]([C@@H](OC8=CC(=C7)O)C9=CC=C(C=C9)O)C1=C3C(=CC(=C1)O)O2)O > 149 > 678.18898253 > 0 > 51 > 6 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 10 52 5 11 53 5 12 54 6 13 16 8 13 22 8 14 18 8 14 23 8 15 17 8 15 24 8 16 25 8 17 26 8 18 27 8 19 28 5 20 29 5 21 30 6 22 31 8 23 32 8 24 33 8 25 34 8 26 36 8 27 35 8 28 37 8 28 38 8 29 39 8 29 40 8 30 41 8 30 42 8 31 34 8 32 35 8 33 36 8 37 43 8 38 44 8 39 45 8 40 46 8 41 47 8 42 48 8 43 49 8 44 49 8 45 50 8 46 50 8 47 51 8 48 51 8 $$$$