HMDB0094685 RDKit 3D Hexadecyl Benzoic acid 63 63 0 0 0 0 0 0 0 0999 V2000 5.6112 3.8401 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4916 2.6393 -0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5753 1.4153 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3640 0.1607 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4725 -1.0233 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8589 -1.1660 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -2.4093 0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 -2.5538 1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -1.3976 2.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -1.1560 1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4401 -2.3621 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7098 -2.1097 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5245 -0.9547 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7133 -0.6294 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6751 -1.7415 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8543 -1.5867 -1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7401 -0.5558 -0.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6284 0.7822 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5562 1.2541 -1.5657 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7497 1.6699 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9105 1.1355 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9967 1.9257 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9400 3.3026 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7463 3.8475 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6684 3.0353 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9301 4.6543 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7670 4.2198 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5353 3.6003 -0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9243 2.6821 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2427 2.5291 -0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7054 1.5560 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 1.3896 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1435 0.0892 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8850 0.2358 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9984 -1.9767 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6199 -0.8575 -1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1656 -0.2995 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6424 -1.2141 1.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6322 -3.2592 0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2248 -2.3602 -0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1554 -2.6863 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 -3.4944 1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 -0.5028 2.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1502 -1.6175 3.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7603 -0.9492 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8205 -0.2658 1.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 -2.5740 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0257 -3.2123 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 -1.8430 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 -3.0278 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -1.0580 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -0.0149 0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 -0.3051 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 0.2323 0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9992 -2.1159 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 -2.6408 -0.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5155 -1.6285 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4853 -2.5397 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0249 0.0685 -0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9221 1.4855 0.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7786 3.9188 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7091 4.9266 -0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7680 3.4930 -1.3235 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 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 1 26 1 0 1 27 1 0 1 28 1 0 2 29 1 0 2 30 1 0 3 31 1 0 3 32 1 0 4 33 1 0 4 34 1 0 5 35 1 0 5 36 1 0 6 37 1 0 6 38 1 0 7 39 1 0 7 40 1 0 8 41 1 0 8 42 1 0 9 43 1 0 9 44 1 0 10 45 1 0 10 46 1 0 11 47 1 0 11 48 1 0 12 49 1 0 12 50 1 0 13 51 1 0 13 52 1 0 14 53 1 0 14 54 1 0 15 55 1 0 15 56 1 0 16 57 1 0 16 58 1 0 21 59 1 0 22 60 1 0 23 61 1 0 24 62 1 0 25 63 1 0 M END