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13.2665 -1.3874 0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5366 -1.0038 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4625 1.1076 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7262 1.5100 1.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9101 -1.3762 1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2932 -0.4977 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2759 0.4788 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0457 -1.2620 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9589 1.1161 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1465 -2.7678 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9174 2.6271 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8212 -0.6928 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7893 0.4403 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5222 -1.3361 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4383 0.9717 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 -0.6748 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 0.1802 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0096 -1.2633 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9563 0.6210 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -2.7682 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 2.1058 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9494 -0.4265 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 -0.2313 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5420 -0.7780 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4938 0.0787 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8147 0.0529 -1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5056 1.1858 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6374 -0.7645 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8241 0.4959 -1.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7810 0.4866 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8380 0.0573 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2295 -1.3756 -2.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8196 -0.3164 -2.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7402 -2.0002 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4720 -2.1792 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9226 -2.7545 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8920 -1.6496 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0996 1.7568 -2.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8054 0.5589 -2.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5551 2.2250 -2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2564 2.6799 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6570 3.0933 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7351 2.0917 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7013 -2.0762 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5188 2.1910 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1255 2.2552 1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0785 0.7414 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1658 2.0055 2.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1877 -0.6783 2.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3876 -2.1775 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3989 -1.8258 2.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5033 2.5899 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7713 -1.9609 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1389 0.5758 -0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2289 -0.6042 -0.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2118 -3.3164 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7612 -3.0754 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6223 -3.1398 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4326 3.0201 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4284 3.0091 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 3.0917 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7774 0.3969 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 -0.6492 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4935 -2.4172 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2996 2.0435 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3875 0.4148 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4909 -0.9005 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 0.6486 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -1.3001 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 -3.1911 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8915 -3.1478 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -3.1754 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1814 2.5584 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 2.5760 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6456 2.4162 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2990 -1.8364 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2160 1.1271 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 71 1 0 0 0 0 2 12 1 0 0 0 0 2 72 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 45 1 0 0 0 0 7 46 1 0 0 0 0 8 12 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 17 2 0 0 0 0 9 21 1 0 0 0 0 10 18 2 0 0 0 0 10 22 1 0 0 0 0 11 19 1 0 0 0 0 11 49 1 0 0 0 0 12 20 1 0 0 0 0 12 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 57 1 0 0 0 0 15 58 1 0 0 0 0 15 59 1 0 0 0 0 16 60 1 0 0 0 0 16 61 1 0 0 0 0 16 62 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 21 25 2 0 0 0 0 21 63 1 0 0 0 0 22 26 2 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 27 1 0 0 0 0 25 73 1 0 0 0 0 26 28 1 0 0 0 0 26 74 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 1 0 0 0 0 28 32 2 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 29 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 33 1 0 0 0 0 31 81 1 0 0 0 0 32 34 1 0 0 0 0 32 82 1 0 0 0 0 33 35 2 0 0 0 0 33 83 1 0 0 0 0 34 36 2 0 0 0 0 34 84 1 0 0 0 0 35 37 1 0 0 0 0 35 85 1 0 0 0 0 36 38 1 0 0 0 0 36 86 1 0 0 0 0 37 39 1 0 0 0 0 37 41 2 0 0 0 0 38 40 1 0 0 0 0 38 42 2 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 43 1 0 0 0 0 41 87 1 0 0 0 0 42 44 1 0 0 0 0 42 88 1 0 0 0 0 43 44 2 0 0 0 0 43 95 1 0 0 0 0 44 96 1 0 0 0 0 M END > DB06543 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MQZIGYBFDRPAKN-UWFIBFSHSA-N/SDF?record_type=3d > C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)[C@@H](O)CC1(C)C > InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1 > MQZIGYBFDRPAKN-UWFIBFSHSA-N > C40H52O4 > 596.852 > 596.386560154 > 4 > 96 > 73.76507314865347 > 0 > 2 > 0 > 0 > (6S)-6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one > 7.40 > 8.047382536 > -5.95 > 0 > 2 > 0 > 13.673757889095246 > 13.071697897767283 > -3.510568819413165 > 74.6 > 195.98260000000013 > 10 > 0 > 6.67e-04 g/l > astaxanthin > 0 $$$$