HMDB0094674 RDKit 3D N-Octyl phenyl ketone 38 38 0 0 0 0 0 0 0 0999 V2000 -5.4675 -0.9782 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3185 0.3611 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8800 0.8868 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 -0.0612 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 0.4231 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0854 0.5691 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3296 1.0521 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3060 0.1162 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6655 0.6772 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8138 1.7682 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8519 0.0005 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7367 -1.2022 0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8727 -1.8332 1.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1355 -1.2978 1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 -0.0950 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1149 0.5339 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 -1.0959 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -1.0741 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2594 -1.8212 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9736 1.1165 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5311 0.3101 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6539 1.0102 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8565 1.9066 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2539 -0.2178 1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0183 -1.0501 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3810 1.4240 0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 -0.3429 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 -0.4116 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 1.3144 -1.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5910 1.2231 -2.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3650 2.0741 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2836 -0.8332 -0.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0351 -0.0396 0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7564 -1.6441 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 -2.7728 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0163 -1.7950 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2400 0.3187 0.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2063 1.4800 -0.6455 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 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 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 8 32 1 0 8 33 1 0 12 34 1 0 13 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 M END