HMDB0257081 RDKit 3D RG 7128;R-7128;psi 6130 diisobutyrate 54 55 0 0 0 0 0 0 0 0999 V2000 5.8847 -1.2377 -1.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7879 -0.4732 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0218 1.0031 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4659 -0.9250 -1.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 -1.8227 -1.9874 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -0.3876 -0.6299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -0.7943 -1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0157 0.0003 -0.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1275 1.3711 -0.5694 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0383 1.9800 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7880 2.6307 1.1109 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3856 2.5060 1.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6629 3.1103 2.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3273 3.8805 3.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1125 4.5374 4.7708 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4815 3.9736 2.8486 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 3.3807 1.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8825 3.5356 1.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1001 0.9146 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 1.2928 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2295 0.5419 1.2549 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4198 -0.2009 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9526 -1.4491 -0.6116 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5063 -2.3041 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5220 -1.9061 -2.7453 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0652 -3.6292 -1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2103 -3.5502 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0152 -4.5882 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7874 -2.3277 -1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8770 -0.8568 -1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7523 -1.0403 -2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 -0.6224 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 1.0486 -1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0816 1.5846 -0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 1.3760 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8294 -1.8723 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 -0.5708 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0298 -0.1527 0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4136 2.7433 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 1.8883 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6286 2.9699 3.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5896 5.4186 5.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5580 4.1190 5.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3360 2.1852 -1.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 1.3711 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7077 0.4334 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 0.1228 -1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4763 -4.0782 -2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0283 -2.6266 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 -3.4259 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2061 -4.4672 0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2630 -4.7782 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5373 -5.5669 -0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 -4.2652 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 10 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 28 1 0 22 8 1 0 17 11 1 0 1 29 1 0 1 30 1 0 1 31 1 0 2 32 1 0 3 33 1 0 3 34 1 0 3 35 1 0 7 36 1 0 7 37 1 0 8 38 1 0 10 39 1 0 12 40 1 0 13 41 1 0 15 42 1 0 15 43 1 0 20 44 1 0 20 45 1 0 20 46 1 0 22 47 1 0 26 48 1 0 27 49 1 0 27 50 1 0 27 51 1 0 28 52 1 0 28 53 1 0 28 54 1 0 M END