HMDB0030016 RDKit 3D Valerenic acid 39 40 0 0 0 0 0 0 0 0999 V2000 0.2105 -2.4734 -1.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 -1.7157 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 -0.5160 -0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 0.4483 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 0.3540 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9083 0.1691 0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 0.0635 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9287 0.0693 1.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 0.1629 2.7164 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2543 -0.1253 1.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 1.8327 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 1.8297 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 0.9586 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2414 1.8201 0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -0.0823 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3636 -1.3335 0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0041 -2.2627 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1721 -3.4769 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2251 -2.5573 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2575 -1.8953 -2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0953 0.4042 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3169 0.4354 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1762 1.0406 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -0.1857 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7674 -0.7543 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9914 0.2699 1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0180 2.1580 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 2.5318 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 1.5045 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 2.8824 -0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 0.4108 -0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 1.3544 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 2.1199 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4513 2.7539 0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 0.2888 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0630 -1.8125 1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -1.1992 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9334 -3.3216 0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 -2.1511 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 2 1 0 15 3 1 0 1 18 1 0 1 19 1 0 1 20 1 0 4 21 1 0 5 22 1 0 7 23 1 0 7 24 1 0 7 25 1 0 10 26 1 0 11 27 1 0 11 28 1 0 12 29 1 0 12 30 1 0 13 31 1 0 14 32 1 0 14 33 1 0 14 34 1 0 15 35 1 0 16 36 1 0 16 37 1 0 17 38 1 0 17 39 1 0 M END