HMDB0038259 RDKit 3D Neryl butyrate 40 39 0 0 0 0 0 0 0 0999 V2000 -3.8386 -2.1794 -0.7466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 -0.9645 -1.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.2739 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9854 0.6017 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9846 -0.0949 -0.3276 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 1.6994 0.7314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 2.1351 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.4303 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5342 1.8588 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4720 2.2865 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0193 0.8709 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3499 -0.4941 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4014 -0.5790 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5522 -1.2145 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -1.8537 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5932 -1.2843 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 -2.8608 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2662 -1.9870 0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 -2.8031 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7273 -0.7923 -2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 -1.1453 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6321 1.1296 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0418 0.1432 0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 1.4000 2.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9516 3.0912 1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 3.2056 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 3.4050 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 2.0611 -0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1957 1.8580 -1.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3904 0.7177 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9995 1.2501 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4554 -1.0306 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 -1.0768 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 -0.1455 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0290 -2.6216 1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -1.0785 1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7946 -2.3442 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5608 -0.9901 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6547 -2.2935 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -0.5846 -2.0573 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 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 14 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 7 24 1 0 7 25 1 0 8 26 1 0 10 27 1 0 10 28 1 0 10 29 1 0 11 30 1 0 11 31 1 0 12 32 1 0 12 33 1 0 13 34 1 0 15 35 1 0 15 36 1 0 15 37 1 0 16 38 1 0 16 39 1 0 16 40 1 0 M END