HMDB0013692 RDKit 3D Secoisolariciresinol 52 53 0 0 0 0 0 0 0 0999 V2000 4.1579 0.3706 -3.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7248 1.2563 -2.0533 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 1.0842 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4339 0.1135 -0.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -0.0926 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0611 -1.1125 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6545 -0.8386 1.6349 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4049 0.2803 2.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 1.4955 2.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 -1.0182 0.6483 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4491 -0.2741 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5949 -0.4747 -1.5066 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 -0.8754 1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9158 -1.0638 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -2.3192 0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 -2.4081 -0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 -1.3088 -1.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1042 -1.4486 -2.3007 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 -0.0615 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 1.0620 -1.7952 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4936 2.3341 -1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4550 0.0429 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 0.7706 1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 1.7410 1.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 1.9112 0.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7600 2.9230 -0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3433 -0.7014 -2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0627 0.5289 -3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 0.5195 -4.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 -0.5355 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1646 -2.0286 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5684 -1.5698 2.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3772 -1.7594 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6183 0.2609 3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0212 -0.0019 3.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8310 1.5701 1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4070 -2.1346 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3605 -0.6106 -1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6774 0.8175 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -1.3151 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8903 0.1955 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9741 -1.5229 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -3.1368 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8909 -3.4083 -0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4899 -2.3598 -2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4659 2.4928 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 3.1129 -1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 2.3782 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 1.0454 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2895 0.6447 2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8782 2.4164 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0165 3.0128 -1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 19 22 2 0 5 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 3 1 0 22 14 1 0 1 27 1 0 1 28 1 0 1 29 1 0 4 30 1 0 6 31 1 0 6 32 1 0 7 33 1 1 8 34 1 0 8 35 1 0 9 36 1 0 10 37 1 6 11 38 1 0 11 39 1 0 12 40 1 0 13 41 1 0 13 42 1 0 15 43 1 0 16 44 1 0 18 45 1 0 21 46 1 0 21 47 1 0 21 48 1 0 22 49 1 0 23 50 1 0 24 51 1 0 26 52 1 0 M END