HMDB0036220 RDKit 3D Octyl heptanoate 47 46 0 0 0 0 0 0 0 0999 V2000 -6.4277 -0.3023 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6399 -1.5680 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4573 -1.7057 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 -0.7846 -0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 0.6518 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3860 1.5554 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 1.5251 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2276 0.3489 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 0.6671 1.1734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8487 1.6551 0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6329 2.3545 -0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 1.9727 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 0.9063 2.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6708 0.2402 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 -0.4921 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6793 -1.1191 -1.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 -2.0260 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5503 -0.5512 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2690 0.2566 -1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3266 0.2763 0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3571 -2.3997 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3936 -1.8515 -1.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7692 -1.7645 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 -2.7512 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7309 -1.0108 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 -1.1181 0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3206 0.9685 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 0.8559 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 1.6125 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8228 2.6287 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5294 2.4550 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3946 1.6808 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5877 -0.5717 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1324 0.1481 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5729 2.8279 1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7359 2.4515 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8250 1.3029 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5302 0.1147 2.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2362 0.9992 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4819 -0.4539 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -1.3003 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0234 0.1467 -0.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1683 -0.2800 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0352 -1.7335 -1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5655 -1.5098 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1471 -2.4423 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 -2.8661 -1.0661 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 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 1 18 1 0 1 19 1 0 1 20 1 0 2 21 1 0 2 22 1 0 3 23 1 0 3 24 1 0 4 25 1 0 4 26 1 0 5 27 1 0 5 28 1 0 6 29 1 0 6 30 1 0 7 31 1 0 7 32 1 0 8 33 1 0 8 34 1 0 12 35 1 0 12 36 1 0 13 37 1 0 13 38 1 0 14 39 1 0 14 40 1 0 15 41 1 0 15 42 1 0 16 43 1 0 16 44 1 0 17 45 1 0 17 46 1 0 17 47 1 0 M END