HMDB0296964 RDKit 3D DG(18:1(12Z)-2OH(9,10)/2:0/0:0) 72 71 0 0 0 0 0 0 0 0999 V2000 -7.2847 3.0410 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 1.5611 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3950 1.2322 1.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9766 -0.1650 1.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8054 -0.6559 1.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 0.1474 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9290 0.7981 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 0.8287 -0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2259 0.3327 -1.8842 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0393 1.0179 -1.8515 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9335 -1.1468 -1.6062 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3355 -1.2483 -0.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1337 -1.6164 -2.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -3.0241 -2.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -3.3510 -1.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5183 -2.5606 -1.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -2.9461 -0.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1219 -2.6126 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9674 -1.1176 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 -0.5418 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5810 -0.0773 -0.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2577 -0.5586 1.4166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 -0.0498 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6554 1.4100 1.5053 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6906 2.2652 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3534 2.0699 1.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9862 1.8480 1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 2.3320 2.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1970 2.8030 1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3421 2.3817 3.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2531 3.1462 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5191 3.6551 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3401 3.2925 -0.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7867 0.9329 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1386 1.4303 -0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5635 1.9700 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2367 1.4891 2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8231 -0.8952 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6635 -0.2891 3.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0716 -0.8055 0.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5376 -1.7034 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2006 0.2091 2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0340 1.3709 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4382 1.9239 -1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 0.3484 -1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 0.3280 -2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2311 1.9639 -2.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -1.7048 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8431 -1.8114 0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 -1.3609 -3.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2570 -0.9039 -2.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -3.7330 -2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2856 -3.2719 -3.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5256 -4.4394 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1336 -3.1471 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3394 -1.4628 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 -2.7154 -2.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7631 -4.0541 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -2.4502 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1734 -3.0684 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 -2.8968 1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2069 -0.6544 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -0.8903 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1342 -0.5945 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9424 -0.3977 0.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5187 1.5764 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 3.3475 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8705 2.2827 -0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8655 2.8961 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2701 3.3118 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8168 1.8881 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5415 3.4903 2.7170 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 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 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 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 28 30 2 0 1 31 1 0 1 32 1 0 1 33 1 0 2 34 1 0 2 35 1 0 3 36 1 0 3 37 1 0 4 38 1 0 4 39 1 0 5 40 1 0 5 41 1 0 6 42 1 0 7 43 1 0 8 44 1 0 8 45 1 0 9 46 1 6 10 47 1 0 11 48 1 1 12 49 1 0 13 50 1 0 13 51 1 0 14 52 1 0 14 53 1 0 15 54 1 0 15 55 1 0 16 56 1 0 16 57 1 0 17 58 1 0 17 59 1 0 18 60 1 0 18 61 1 0 19 62 1 0 19 63 1 0 23 64 1 0 23 65 1 0 24 66 1 1 25 67 1 0 25 68 1 0 26 69 1 0 29 70 1 0 29 71 1 0 29 72 1 0 M END