HMDB0109617 RDKit 3D TG(19:0/10:0/i-15:0) 143142 0 0 0 0 0 0 0 0999 V2000 -4.1400 -4.6957 -0.5007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3832 -3.9704 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5138 -3.5305 -2.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 -2.5462 -2.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0982 -2.9556 -2.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8673 -4.0737 -3.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4189 -4.4556 -3.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5550 -3.2976 -4.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9172 -3.7078 -4.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -4.1685 -2.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 -4.5548 -2.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -3.4154 -3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1925 -3.9528 -3.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2145 -2.9785 -3.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4309 -1.7596 -2.8905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9044 -2.1077 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2616 -0.9493 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2076 0.0475 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0906 -0.4117 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3225 -0.3243 1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8708 -0.9024 0.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9252 -1.3218 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6995 -1.7304 0.3903 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8246 -2.7355 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0093 -2.2318 2.0488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -3.1115 2.7207 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -4.3151 2.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7018 -2.7454 3.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -1.2544 3.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6549 -0.7064 2.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9231 0.7827 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7481 1.1178 3.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0075 2.6013 3.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 3.1425 5.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2966 3.0474 6.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0756 3.5878 7.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 3.1930 6.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9917 3.4096 5.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 4.8106 5.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8808 5.6908 4.9008 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 5.4716 6.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1325 -0.6112 -0.1932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 -0.1646 -1.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8723 -0.6757 -2.3495 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4025 1.1393 -1.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 1.5633 -3.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1263 2.6916 -3.6417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0723 4.0600 -3.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5490 4.2459 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5822 5.7416 -1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7672 6.3624 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7722 5.7288 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 6.4384 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 -5.5992 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 -4.0706 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 -5.1574 -1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3874 -3.0440 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2880 -4.5577 -0.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 -4.4841 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5669 -3.1881 -2.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5250 -1.6291 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8664 -2.0866 -3.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5695 -2.0625 -3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6154 -3.1004 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5006 -4.9595 -3.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 -3.7160 -4.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 -5.3505 -4.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 -4.7439 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8213 -2.9442 -5.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6479 -2.4521 -3.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 -4.5234 -5.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5001 -2.7942 -4.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1992 -3.3417 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7545 -5.0308 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 -4.8991 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 -5.4373 -3.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -2.6792 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 -2.9941 -4.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 -4.8832 -3.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4720 -4.2859 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1901 -3.5451 -3.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 -2.6918 -4.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2161 -1.1480 -3.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5494 -1.0866 -2.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1552 -2.7927 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8197 -2.7569 -1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7217 -1.3635 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1518 -0.4520 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7464 0.9185 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9155 0.5301 -1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 -2.1977 1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7529 -0.4599 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -2.2649 -0.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 -3.1616 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 -3.6283 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3536 -3.0742 4.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 -3.2491 3.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5885 -1.0991 4.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 -0.7177 4.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 -0.9387 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6535 -1.1897 2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3901 1.1518 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9240 1.2600 2.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 0.8208 4.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7004 0.5442 3.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1420 3.1186 3.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7548 2.6912 3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 2.7601 5.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9286 4.2469 4.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1517 3.5548 7.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4779 1.9648 6.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 3.5162 8.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1859 4.7467 7.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0308 3.6939 7.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5188 2.0925 7.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2940 2.8190 4.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0732 2.9054 5.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1701 4.7117 4.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 5.1692 4.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7253 6.3710 3.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0227 6.4014 5.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 5.7941 6.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 6.3759 5.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 4.7732 6.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6353 0.9261 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8365 1.8148 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3775 0.6542 -3.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7533 1.6598 -3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 2.7757 -4.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2269 2.3437 -3.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 4.3921 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 4.8092 -3.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1296 3.8125 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5803 3.8412 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 5.7664 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 6.2482 -1.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1573 6.2728 -2.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 7.4605 -1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9109 4.6619 -0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 5.8445 0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9568 5.7518 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1850 7.2556 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1609 6.8980 -1.7459 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 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 1 0 38 39 1 0 39 40 1 0 39 41 1 0 23 42 1 0 42 43 1 0 43 44 2 0 43 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 51 52 1 0 52 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 22 91 1 0 22 92 1 0 23 93 1 6 24 94 1 0 24 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 35110 1 0 35111 1 0 36112 1 0 36113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 39118 1 0 40119 1 0 40120 1 0 40121 1 0 41122 1 0 41123 1 0 41124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 M END