HMDB0039266 RDKit 3D Isochesnatin 71 74 0 0 0 0 0 0 0 0999 V2000 -0.3126 2.5479 0.0039 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1602 1.8549 0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 1.6774 2.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0536 2.3293 2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3239 1.8089 2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 2.6190 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 2.1332 1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 3.0798 1.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7022 0.8259 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8493 0.3285 0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0689 0.1427 -0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1152 -1.2704 -1.1282 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4105 -1.7319 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3077 -3.1983 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6812 -3.1549 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2669 -1.0608 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7568 -1.2498 1.2541 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3658 0.4301 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6284 0.7639 -0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3832 0.7360 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3412 2.0856 -1.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5824 0.0073 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6858 -1.3054 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4066 0.4780 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2510 1.2394 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3320 1.4304 -1.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3765 0.8351 -2.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4021 1.0654 -3.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3164 0.0635 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3182 -0.4869 -2.2471 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2592 -0.1450 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1576 -0.8909 0.5584 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5109 -0.7931 0.6358 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2774 -1.7400 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7321 -2.8838 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4669 -3.6936 -1.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 -3.1267 -0.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6604 -1.6399 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2988 -0.6395 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6860 -0.5602 0.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5539 0.3001 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1721 1.3170 2.1058 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1765 0.2083 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4782 1.1836 2.0210 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1813 0.4804 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 2.1443 3.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0346 3.3953 2.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 3.6718 2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4938 2.7513 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2677 0.5665 -1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9276 -1.7535 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3067 -3.6718 -0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6308 -3.7358 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0673 -3.8021 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3071 -1.4639 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4979 -1.3290 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1223 1.0249 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0005 1.5633 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7771 0.2534 -2.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1105 2.5846 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9813 -2.0020 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -0.1544 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5908 2.0360 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0834 0.7094 -4.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4440 -0.3937 -3.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 -4.0750 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2726 -2.3881 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2255 -1.2534 0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1559 1.4241 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4792 1.1596 2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1072 0.3377 1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 9 22 1 0 22 23 1 0 22 24 2 0 2 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 34 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 2 0 43 44 1 0 31 45 2 0 24 5 1 0 45 25 1 0 20 11 1 0 43 33 1 0 4 46 1 0 4 47 1 0 6 48 1 0 8 49 1 0 11 50 1 0 13 51 1 0 14 52 1 0 14 53 1 0 15 54 1 0 16 55 1 0 17 56 1 0 18 57 1 0 19 58 1 0 20 59 1 0 21 60 1 0 23 61 1 0 24 62 1 0 26 63 1 0 28 64 1 0 30 65 1 0 37 66 1 0 38 67 1 0 40 68 1 0 42 69 1 0 44 70 1 0 45 71 1 0 M END