HMDB0094031 RDKit 3D DG(19:0/i-14:0/0:0) 111110 0 0 0 0 0 0 0 0999 V2000 13.8350 3.0506 -1.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0206 3.4055 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8158 2.2128 0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0891 1.1149 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8702 -0.0877 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1565 -1.2132 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7781 -0.8291 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1284 -1.9942 -0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 -1.6187 -1.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8908 -1.1634 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5142 -0.8162 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -0.3492 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4836 -1.3897 1.3605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8766 -2.6886 0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4765 -2.3231 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -3.5394 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 -3.4366 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6694 -2.8143 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5935 -1.3924 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 -0.6628 -0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 -0.7623 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 0.6206 1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 1.4819 0.3573 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6211 2.9339 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9914 3.6929 -0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 1.2144 -0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3165 0.7242 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 0.5045 -2.0791 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 0.4751 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1153 -0.8914 -1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0207 -0.9913 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9281 0.0079 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3482 -0.2991 0.6328 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2403 0.7240 1.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6855 0.4975 1.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9282 0.6031 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3832 0.3767 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2975 1.3908 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7502 1.0992 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.9175 1.1826 -2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5981 2.1603 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2894 2.0438 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2084 3.0773 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6386 3.8067 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5094 4.2453 0.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0223 3.7696 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7925 1.8359 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1977 2.5404 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1303 1.5344 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6853 0.8343 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8762 -0.4617 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3890 0.1958 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7882 -1.5582 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0591 -2.0317 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8162 0.0859 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1588 -0.5780 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7182 -2.3767 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9503 -2.8175 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 -0.8013 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2859 -2.4883 -1.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7781 -1.9448 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2672 -0.1892 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0777 -1.7341 -1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6231 -0.0684 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1635 0.5164 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6748 0.0705 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4008 -1.5458 1.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7309 -0.9703 2.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7366 -3.3262 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -3.1965 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 -1.6199 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9785 -1.8912 1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6708 -4.2616 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4600 -4.1253 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0862 -4.5028 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4976 -3.0088 -1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8961 -3.3511 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6121 -2.9627 -0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 0.8447 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8665 0.8873 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 1.2464 -0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4131 3.0618 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 3.2374 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 3.3217 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7601 0.3935 -2.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4112 1.2708 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1064 -1.1541 -1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3738 -1.6093 -1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3603 -2.0242 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0228 -0.8484 0.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6533 1.0299 0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8335 -0.0582 2.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6166 -1.3298 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4321 -0.0914 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8817 1.7170 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0150 0.6164 2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3119 1.2089 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9567 -0.5149 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5158 1.5360 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3811 -0.2428 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6289 -0.6529 -0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5054 0.4637 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0951 2.4110 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2469 1.3811 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0162 0.1068 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2939 2.0442 -2.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5410 0.2113 -2.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9819 1.2884 -2.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9987 3.0728 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4622 2.4112 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9601 1.8090 1.1907 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 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 2 0 27 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 1 0 38 39 1 0 39 40 1 0 39 41 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 6 54 1 0 7 55 1 0 7 56 1 0 8 57 1 0 8 58 1 0 9 59 1 0 9 60 1 0 10 61 1 0 10 62 1 0 11 63 1 0 11 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 22 79 1 0 22 80 1 0 23 81 1 6 24 82 1 0 24 83 1 0 25 84 1 0 29 85 1 0 29 86 1 0 30 87 1 0 30 88 1 0 31 89 1 0 31 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 40106 1 0 40107 1 0 40108 1 0 41109 1 0 41110 1 0 41111 1 0 M END