HMDB0030666 RDKit 3D Chalepin acetate 50 52 0 0 0 0 0 0 0 0999 V2000 -5.8921 -0.4356 -1.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 0.1954 -1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3900 1.5395 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1677 2.4459 -2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5121 2.0486 -0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1059 1.4438 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4574 0.2314 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 0.0900 0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6025 -1.1286 0.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6293 -1.2709 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1715 -0.1460 1.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5199 1.0961 1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6898 1.2190 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 2.3823 0.6726 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4804 2.5179 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0434 3.6454 0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3669 -0.4731 2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8078 -1.6842 1.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7735 -1.6352 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1553 -3.0898 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1257 -1.1236 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9537 -0.9782 0.7230 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1711 0.3082 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5252 0.8609 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 1.0774 1.1986 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5342 -2.4092 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5574 0.0527 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0967 -1.4021 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1142 -0.2937 -2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7720 2.0428 -3.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 2.4908 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5560 3.4614 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6152 1.3891 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3063 3.1017 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4357 2.0592 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 -0.6890 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0304 -2.0203 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9624 1.9719 1.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2996 -2.2477 2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5001 -3.7913 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1785 -3.2910 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 -3.3277 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -1.9526 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8724 -0.7946 -1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -0.2929 -0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4221 1.5242 2.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1589 0.0100 1.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8751 1.3844 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2128 -3.0435 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 -3.0694 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 3 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 11 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 23 25 2 0 18 26 1 0 15 6 1 0 13 8 1 0 26 10 1 0 1 27 1 0 1 28 1 0 2 29 1 0 4 30 1 0 4 31 1 0 4 32 1 0 5 33 1 0 5 34 1 0 5 35 1 0 7 36 1 0 9 37 1 0 12 38 1 0 18 39 1 0 20 40 1 0 20 41 1 0 20 42 1 0 21 43 1 0 21 44 1 0 21 45 1 0 24 46 1 0 24 47 1 0 24 48 1 0 26 49 1 0 26 50 1 0 M END