HMDB0240249 RDKit 3D Tritoqualine 68 72 0 0 0 0 0 0 0 0999 V2000 3.3914 -3.5273 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1200 -2.3457 -0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0760 -1.2373 0.2412 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8840 -0.6771 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1859 -1.0555 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6740 -2.0674 2.6021 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9752 -0.4430 2.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 0.5296 1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1859 0.9237 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6637 1.8933 -0.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6751 3.2547 -0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9694 3.9787 -0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3862 0.3316 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 0.7020 -1.3536 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2548 1.4973 -1.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7438 1.7218 -2.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 0.7922 1.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7626 -0.3581 1.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 -0.4180 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6713 -1.7462 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 -2.1036 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3898 -1.1188 -2.5192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 0.1950 -2.2393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4974 0.5191 -0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1966 1.8534 -0.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 2.7090 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 0.9176 -3.3720 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1968 0.1522 -4.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8940 -1.1693 -3.8102 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -2.7086 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -2.1060 2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 -0.6585 2.0964 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -0.0351 3.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7406 0.4971 3.1431 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1889 -0.4882 3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3887 -1.2944 4.2460 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -4.3995 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3195 -3.3344 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8758 -3.8926 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1682 -2.6798 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6945 -2.1103 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 -1.8574 3.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2227 -3.0104 2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0729 3.5771 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0334 3.6927 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8163 5.1036 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 3.8520 0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5264 3.7607 -1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0655 0.8172 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2674 2.3722 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2950 0.8464 -3.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4124 2.5915 -2.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 1.9457 -3.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2755 1.7857 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0740 -1.2304 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 -3.1376 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6992 3.2901 -1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9941 2.1196 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 3.4115 0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2545 0.3959 -3.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0012 0.3300 -5.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 -3.0726 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 -3.6017 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4195 -2.4774 2.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0970 -2.4453 2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 -0.1426 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9822 1.0574 3.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 -0.4677 4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 9 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 23 27 1 0 27 28 1 0 28 29 1 0 20 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 17 34 1 0 34 35 1 0 35 36 2 0 13 4 1 0 32 18 1 0 35 7 1 0 24 19 2 0 29 22 1 0 1 37 1 0 1 38 1 0 1 39 1 0 2 40 1 0 2 41 1 0 6 42 1 0 6 43 1 0 11 44 1 0 11 45 1 0 12 46 1 0 12 47 1 0 12 48 1 0 15 49 1 0 15 50 1 0 16 51 1 0 16 52 1 0 16 53 1 0 17 54 1 0 18 55 1 0 21 56 1 0 26 57 1 0 26 58 1 0 26 59 1 0 28 60 1 0 28 61 1 0 30 62 1 0 30 63 1 0 31 64 1 0 31 65 1 0 33 66 1 0 33 67 1 0 33 68 1 0 M END