HMDB0059813 RDKit 3D Heptyl ketone 46 45 0 0 0 0 0 0 0 0999 V2000 6.1339 -0.9823 0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8548 -1.7474 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9928 -1.6093 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5863 -0.1774 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 0.4063 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3884 1.8377 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 1.9303 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 1.0512 -0.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1559 -0.0255 -1.3700 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6590 1.6131 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 0.7369 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6420 0.6632 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 -0.2346 -0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7634 0.3063 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 -0.5238 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6868 -1.9426 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 -0.8288 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9495 -1.5458 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0588 0.0290 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3066 -1.4715 1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1056 -2.8326 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0748 -2.2089 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4724 -2.0067 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4221 0.4850 -1.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8984 -0.1748 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9074 -0.2180 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 0.3257 1.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3015 2.4755 -0.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8480 2.1846 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1067 2.9839 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9368 1.5866 -2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 1.7444 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 2.6252 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5200 -0.3115 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 1.1346 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9876 1.7089 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 0.3563 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 -0.2155 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 -1.2652 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0750 1.3327 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 0.3541 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6865 -0.4863 -0.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5351 -0.0714 1.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5632 -2.3901 1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8315 -2.0028 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -2.5992 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 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 1 17 1 0 1 18 1 0 1 19 1 0 2 20 1 0 2 21 1 0 3 22 1 0 3 23 1 0 4 24 1 0 4 25 1 0 5 26 1 0 5 27 1 0 6 28 1 0 6 29 1 0 7 30 1 0 7 31 1 0 10 32 1 0 10 33 1 0 11 34 1 0 11 35 1 0 12 36 1 0 12 37 1 0 13 38 1 0 13 39 1 0 14 40 1 0 14 41 1 0 15 42 1 0 15 43 1 0 16 44 1 0 16 45 1 0 16 46 1 0 M END