HMDB0095414 RDKit 3D TG(12:0/i-15:0/i-16:0) 140139 0 0 0 0 0 0 0 0999 V2000 -0.0340 -2.4359 -4.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -3.7850 -4.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 -4.2359 -2.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0098 -5.5666 -2.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8618 -6.0677 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 -6.2087 -1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2206 -6.7178 -0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 -5.8600 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7882 -4.4538 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -3.5977 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6870 -3.4395 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -2.7917 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -2.4585 0.1261 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 -2.5298 1.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7637 -1.9404 1.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5978 -0.5178 0.8927 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1853 0.2865 2.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1903 -0.0043 3.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 0.5923 4.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0862 1.3562 4.5228 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0695 0.3335 5.4286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6947 0.9854 6.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5875 2.4331 6.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 3.3355 6.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6332 3.4596 5.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0159 3.8538 4.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 4.0865 3.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8748 3.0235 2.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2478 1.7481 2.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2611 0.7201 1.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1583 0.2656 2.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1671 -0.7597 2.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1310 -0.3603 1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9697 0.8302 1.8775 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1117 -1.5343 1.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2933 -0.3635 -0.1619 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 0.2432 -1.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3242 0.6444 -1.3519 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7624 0.4415 -2.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 1.6993 -2.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 1.9842 -3.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4402 0.8899 -3.8368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2812 1.1530 -5.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 2.3552 -5.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2270 2.6861 -4.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 2.8688 -2.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1302 3.3189 -2.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8827 3.4756 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7801 2.4231 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 1.2351 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2546 0.2429 -0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0127 0.4541 1.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6562 -1.6005 -4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 -2.2442 -4.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -2.4186 -5.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 -4.5161 -4.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5322 -3.6996 -3.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3270 -3.5007 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 -4.2138 -3.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0644 -5.5023 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0687 -6.3530 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 -7.0350 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 -5.3326 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6369 -5.2537 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -6.9489 -2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -6.7056 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0120 -7.7654 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3999 -5.7762 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1170 -6.2916 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1644 -4.0113 -0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -4.6329 -0.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2997 -2.5877 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 -4.0613 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9131 -2.7026 2.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2989 -4.3830 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2527 -2.5356 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5392 -1.9566 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6256 -0.1284 0.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1273 1.3543 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -0.0833 2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0603 -0.7813 5.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1054 0.5499 5.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4881 0.6514 7.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 0.4421 7.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 2.8770 6.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 2.6087 7.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 3.0286 7.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4148 4.3975 7.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 2.5014 5.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4335 4.2090 5.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1904 3.1732 4.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 4.8462 4.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3211 4.3566 2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 5.0156 3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 2.8452 3.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4159 3.4340 1.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 1.3723 2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6775 1.9927 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9168 1.2131 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7481 -0.1605 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5991 1.0817 3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 -0.2647 3.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7152 -1.0474 3.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6073 -1.6769 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6194 -0.2108 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9549 0.5192 2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5164 1.4803 2.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2288 1.3787 0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6172 -1.5312 0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8661 -1.3874 2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5656 -2.4735 1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3812 -0.4576 -2.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 0.5440 -3.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 1.7178 -1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8354 2.5460 -2.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 2.8975 -3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 2.1904 -4.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9714 0.4932 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7590 0.0067 -4.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9312 0.2099 -5.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5991 1.0362 -5.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4072 3.2949 -5.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5064 2.3639 -6.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0755 1.9419 -4.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6766 3.6668 -4.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 2.0556 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2483 3.8293 -2.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3775 4.3464 -2.4749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0008 2.6520 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5976 4.3182 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8909 4.1001 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5188 2.9484 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8766 2.1315 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8220 1.4990 0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 -0.1281 -1.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0249 0.6296 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7407 -0.6472 -0.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6826 -0.5738 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0804 0.4639 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3306 0.8748 2.4220 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 2 0 12 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 25 26 1 0 26 27 1 0 27 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 33 35 1 0 16 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 15 76 1 0 15 77 1 0 16 78 1 6 17 79 1 0 17 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 22 84 1 0 23 85 1 0 23 86 1 0 24 87 1 0 24 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 34106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 35111 1 0 39112 1 0 39113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END