HMDB0007190 RDKit 3D DG(18:1(11Z)/18:2(9Z,12Z)/0:0) 114113 0 0 0 0 0 0 0 0999 V2000 -11.3627 3.7225 2.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0376 2.4135 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9728 1.5848 1.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5140 0.2050 1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5643 0.4202 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2450 -0.6423 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1099 -1.9225 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1934 -2.7637 0.2173 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3704 -3.6407 -0.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0721 -3.6881 -0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1801 -2.8738 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2985 -1.9593 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4324 -2.7671 -1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6034 -1.8443 -2.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6762 -0.9582 -1.7021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9322 -0.0714 -2.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9966 0.8511 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9447 0.0986 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2052 -0.4079 -0.0609 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6720 -0.0506 -1.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6397 -0.7499 -0.9717 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3220 -1.9596 -1.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1073 -1.4902 -3.0749 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 0.0973 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6341 -0.5398 -0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8326 0.1452 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 1.2931 -0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 -0.4571 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 0.1368 2.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0296 -0.3380 2.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3997 0.0258 2.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8294 1.4292 2.5845 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2768 2.4907 1.7894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2358 2.5887 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3633 2.6630 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3476 1.6171 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1800 1.0761 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5214 1.2401 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2149 2.0210 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2160 1.2963 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4436 0.7486 -0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4475 -0.2890 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9546 -0.6116 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1204 -1.6699 1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7211 3.4422 3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7142 4.0423 1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1500 4.4445 2.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5844 1.9337 2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7405 2.7507 1.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5671 2.0706 0.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1526 1.3533 2.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8992 -0.3244 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6356 -0.2329 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3842 1.0165 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2318 1.2405 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0611 -0.3040 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8295 -2.4894 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8898 -3.5162 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6598 -2.3126 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9787 -4.2976 -1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6088 -4.3944 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7121 -2.2755 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4591 -3.5176 0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9241 -1.2875 -1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6620 -1.3998 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8227 -3.5188 -1.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1244 -3.3069 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2380 -1.1596 -3.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9590 -2.4022 -3.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2221 -0.3216 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9435 -1.6443 -1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3378 -0.6885 -3.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6247 0.5376 -3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4805 1.5583 -2.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 1.4269 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -1.1150 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2273 -2.6026 -1.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4505 -2.5777 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -2.1643 -3.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9274 0.3052 -1.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 1.0597 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9339 -0.3968 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6981 -1.5526 0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 1.2171 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 -0.1855 2.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9710 -1.4699 2.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8274 0.0109 4.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5955 -0.4772 1.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1148 -0.5402 3.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5379 1.7443 3.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9563 1.5163 2.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3047 2.8742 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9437 3.4364 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5161 1.8192 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5925 3.5588 0.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9733 3.0488 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9700 3.6377 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6760 0.7046 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8899 1.8353 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7608 0.4372 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0250 0.7728 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7276 2.9323 -0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4827 2.5557 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5384 2.0211 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6986 0.4928 -2.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1648 1.6012 -0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0291 0.2946 -1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0286 -0.0220 1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0067 -1.2510 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4703 0.3405 0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4316 -0.9341 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4202 -1.1977 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9686 -2.3650 1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2170 -2.2575 1.5397 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 2 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 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 10 61 1 0 11 62 1 0 11 63 1 0 12 64 1 0 12 65 1 0 13 66 1 0 13 67 1 0 14 68 1 0 14 69 1 0 15 70 1 0 15 71 1 0 16 72 1 0 16 73 1 0 17 74 1 0 17 75 1 0 21 76 1 1 22 77 1 0 22 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 28 82 1 0 28 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 44114 1 0 M END