HMDB0029790 RDKit 3D Viniferal 69 75 0 0 0 0 0 0 0 0999 V2000 4.2587 2.6404 3.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2385 2.3353 3.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 1.1335 2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1581 0.2147 2.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0562 -0.9391 1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -1.1530 0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 -0.2460 0.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9700 0.8807 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -0.7956 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1914 -1.5108 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2348 -2.2312 1.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6112 -2.8758 2.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 -3.5783 3.8408 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9598 -2.8033 2.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4431 -2.1019 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -1.4473 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4244 -0.8826 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9883 -0.1536 -1.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1212 1.1966 -1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6770 1.8526 -2.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 3.2228 -3.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0866 1.1526 -3.9096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -0.2021 -3.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3346 -0.8966 -4.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3733 -0.8231 -2.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 -0.4923 0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4598 0.4564 1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4480 1.3304 1.7168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4502 2.2003 2.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5346 2.2234 3.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4872 3.1069 4.7111 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 1.3630 3.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 0.5058 2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7671 -1.8512 0.9854 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 -1.5966 -1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3109 -0.8076 -1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4508 -1.4352 -2.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2729 -0.7799 -3.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0147 0.5183 -3.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8611 1.1679 -4.7182 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9022 1.1380 -3.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0821 0.4647 -2.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4742 -2.2100 -0.1497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4072 3.0167 3.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0685 0.4152 2.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8776 -1.6479 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1193 1.5589 1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 0.0975 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -2.2916 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -4.0704 4.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6730 -3.3074 3.2097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 -1.8937 -0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5830 1.8557 -1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5285 3.7121 -3.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7464 1.6503 -4.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1750 -1.8916 -4.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2372 -1.9130 -2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4930 -0.3593 -0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6051 1.3366 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6170 2.8767 2.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 3.1786 5.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4119 1.3790 4.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3894 -0.1618 2.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9676 -2.4161 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6899 -2.4412 -2.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 -1.2396 -3.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 2.1133 -4.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 2.1555 -3.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 0.9964 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 17 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 26 34 1 0 9 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 2 0 35 43 1 0 8 3 1 0 16 10 1 0 25 18 1 0 33 27 1 0 42 36 1 0 43 6 1 0 34 15 1 0 2 44 1 0 4 45 1 0 5 46 1 0 8 47 1 0 9 48 1 0 11 49 1 0 13 50 1 0 14 51 1 0 17 52 1 0 19 53 1 0 21 54 1 0 22 55 1 0 24 56 1 0 25 57 1 0 26 58 1 0 28 59 1 0 29 60 1 0 31 61 1 0 32 62 1 0 33 63 1 0 35 64 1 0 37 65 1 0 38 66 1 0 40 67 1 0 41 68 1 0 42 69 1 0 M END