HMDB0068960 RDKit 3D TG(22:0/i-12:0/a-15:0)[rac] 158157 0 0 0 0 0 0 0 0999 V2000 3.5379 7.0290 -1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3964 6.2681 -2.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 4.9089 -2.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 3.8604 -1.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9705 4.0960 -0.7059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 2.9747 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 1.7055 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2276 0.6131 0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -0.6647 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4383 -1.6754 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -2.9581 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 -3.0265 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 -4.4787 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 -5.0487 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2240 -4.6333 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -5.6185 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5823 -5.4899 -1.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2920 -4.4760 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1288 -3.0330 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5305 -2.4962 -0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4170 -0.9633 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9862 -0.5949 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4975 0.1474 0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2058 -0.9968 -1.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9341 -0.7863 -2.0836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 0.4610 -2.6013 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5905 1.7512 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5647 2.1562 -0.7772 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 2.1677 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 1.5645 0.3294 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2544 2.8638 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3328 2.5923 2.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0974 1.2773 3.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1484 0.5383 3.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3361 0.0518 3.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3915 -0.6272 4.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 -1.8250 4.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8424 -3.1192 4.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 -3.2062 3.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5173 -3.1089 5.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0584 -3.1885 4.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -4.5114 4.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7819 -2.9255 6.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4811 -3.9347 7.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 0.0747 -2.6281 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2450 -0.1572 -3.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 0.0474 -4.8732 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1238 -0.6115 -4.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 0.3961 -4.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5538 -0.2996 -4.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 0.6349 -4.3194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 -0.0630 -4.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 0.9044 -4.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3446 1.5258 -3.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6395 0.4709 -2.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8261 1.0383 -0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 1.7678 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1672 -0.0624 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5206 6.6158 -1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 7.1504 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 8.0873 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 6.9150 -3.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4409 6.1904 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 4.9589 -3.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 4.5584 -3.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9221 3.6785 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 2.8903 -2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9600 4.3331 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3190 5.0137 -0.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2056 3.2994 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9322 2.8290 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 1.8893 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2898 1.4014 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6214 0.8683 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2397 0.3384 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -0.4406 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4720 -1.1278 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4814 -1.8416 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8320 -1.2028 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 -3.6754 1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6779 -3.4482 -0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1513 -2.4946 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2530 -2.5233 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 -4.9459 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 -4.9523 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 -4.9352 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7752 -6.1731 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3177 -3.6150 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4200 -4.6796 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7321 -5.7730 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8328 -6.6289 -0.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9909 -6.5041 -1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9879 -5.5167 -0.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4211 -4.7555 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 -4.7045 -3.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7691 -2.4701 -2.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0985 -2.7850 -2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5544 -2.8307 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8639 -2.8912 0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0425 -0.5397 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 -0.6225 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2205 -1.1614 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6556 -1.5812 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5907 0.5215 -3.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9511 2.5033 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 2.1079 -2.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3018 2.7931 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 3.9883 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 3.0594 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6150 3.2882 3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6365 0.5431 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 1.4010 4.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4616 1.1812 4.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7157 -0.3748 4.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 0.9873 2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 -0.5813 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9933 0.1684 4.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 -0.8700 3.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3171 -2.0335 5.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6919 -1.6303 5.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1117 -3.9865 4.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 -3.3521 3.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0606 -2.4497 3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -4.2042 3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 -4.0249 5.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 -2.2554 5.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -2.4098 4.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -5.3450 4.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -4.7173 3.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4027 -4.4907 3.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5694 -1.8821 6.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 -3.0057 5.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0969 -3.4324 8.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 -4.7074 6.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -4.4306 7.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 -1.1507 -5.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3856 -1.4550 -3.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 0.9813 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9884 1.1248 -4.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -0.7874 -5.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6707 -1.1199 -3.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5558 1.4151 -5.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7739 1.1405 -3.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2331 -0.9022 -3.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9714 -0.4803 -5.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0344 1.7423 -5.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1057 0.3215 -4.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5012 2.1552 -2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2348 2.1656 -3.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5774 -0.0710 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8517 -0.3131 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6870 1.7679 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6992 1.5248 -0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 1.6039 0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8026 2.8534 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1428 0.4297 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1557 -0.4777 0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3444 -0.7851 0.2033 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 2 0 29 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 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 26 45 1 0 45 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 6 71 1 0 7 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 9 77 1 0 10 78 1 0 10 79 1 0 11 80 1 0 11 81 1 0 12 82 1 0 12 83 1 0 13 84 1 0 13 85 1 0 14 86 1 0 14 87 1 0 15 88 1 0 15 89 1 0 16 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 20 98 1 0 20 99 1 0 21100 1 0 21101 1 0 25102 1 0 25103 1 0 26104 1 6 27105 1 0 27106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 42128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 44135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 57153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 58158 1 0 M END