HMDB0034773 RDKit 3D 4-Demethylsimmondsin 2'-(E)-ferulate 69 71 0 0 0 0 0 0 0 0999 V2000 4.6647 1.6702 -4.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4866 2.2922 -3.4233 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 2.0480 -2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2033 1.2197 -1.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9616 0.9864 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8606 0.1021 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 -0.2172 1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 -1.1248 1.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9865 -1.4618 2.5857 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6823 -1.6368 0.3511 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 -2.5118 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6221 -1.9541 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1968 -1.0135 0.7059 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3609 0.2380 0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 0.5079 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3719 1.2039 1.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6628 1.6973 1.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 2.3604 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3109 3.2354 0.7358 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8134 4.4866 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 1.8155 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3333 0.8870 3.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6319 1.2195 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4294 1.6082 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2723 2.5723 1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8509 3.3436 2.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 -2.9170 -0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0724 -3.9270 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -3.4492 -2.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -4.5976 -3.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 -4.7416 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6457 -5.8521 -1.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0263 -3.8497 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7764 -4.5122 0.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 1.6004 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8100 2.4350 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0359 2.6559 -1.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0805 3.4965 -1.5075 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 0.5716 -4.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 2.0271 -5.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 1.8725 -4.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5811 0.7504 -2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -0.3347 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0558 0.1956 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5764 -2.6551 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -1.4441 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9933 0.3179 -0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4183 -0.4390 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 1.1276 -0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5344 0.4743 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9532 2.2547 1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0804 2.8346 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6401 5.2463 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9139 4.3607 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3096 4.8845 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6160 2.6655 2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7851 1.1032 4.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0337 1.2034 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -4.5784 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -2.8909 -3.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5078 -2.8367 -2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5776 -4.7401 -3.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7042 -5.0285 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3440 -6.5653 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -3.7263 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -4.5534 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5919 1.4241 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4422 2.9126 0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2353 3.6503 -2.5019 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 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 3 0 12 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 5 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 37 3 1 0 33 11 1 0 23 14 1 0 1 39 1 0 1 40 1 0 1 41 1 0 4 42 1 0 6 43 1 0 7 44 1 0 11 45 1 0 12 46 1 0 14 47 1 0 15 48 1 0 15 49 1 0 16 50 1 0 17 51 1 0 18 52 1 0 20 53 1 0 20 54 1 0 20 55 1 0 21 56 1 0 22 57 1 0 24 58 1 0 28 59 1 0 29 60 1 0 29 61 1 0 30 62 1 0 31 63 1 0 32 64 1 0 33 65 1 0 34 66 1 0 35 67 1 0 36 68 1 0 38 69 1 0 M END