HMDB0042239 RDKit 3D TG(14:0/22:0/22:6(4Z,7Z,10Z,13Z,16Z,19Z)) 173172 0 0 0 0 0 0 0 0999 V2000 2.5297 6.4079 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1075 5.9438 1.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8266 6.4806 2.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5452 5.7592 3.7012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4780 4.2639 3.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8884 3.8098 4.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 3.0205 4.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2358 2.4306 5.9213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2889 0.9440 5.8822 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7538 0.2482 5.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0731 0.8199 5.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4239 0.4309 3.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 -0.2216 3.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 -0.6606 4.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6641 -2.1184 4.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7491 -2.7081 4.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 -2.1680 3.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4003 -0.7850 3.8324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7477 0.0225 2.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8366 -0.3423 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7832 0.4229 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 0.1930 -0.8098 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1179 -0.1536 -1.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9671 0.3330 -1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3576 0.1369 -3.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 0.1888 -4.1228 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3475 1.4084 -3.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5987 1.0815 -2.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 1.8452 -2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3810 2.9559 -2.7536 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8131 1.4854 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2218 0.2181 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 -0.9593 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 -2.2404 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 -3.3849 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1489 -3.6498 -2.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0579 -3.9817 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 -5.1936 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -5.7659 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 -4.9990 1.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0326 -3.9070 1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6255 -3.1699 2.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6224 -2.5284 3.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4117 -0.9289 -4.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0875 -1.4425 -5.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6179 -0.8700 -6.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1768 -2.5917 -5.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9582 -2.6849 -7.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1110 -3.7215 -7.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6713 -3.8747 -7.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -2.7757 -7.7581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2306 -1.5296 -6.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6380 -1.7388 -5.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -2.2755 -5.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3940 -2.5025 -3.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7982 -3.0465 -3.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8728 -2.1425 -4.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9222 -0.8267 -3.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1841 -1.0740 -2.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2735 0.2050 -1.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 -0.1114 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6547 1.1794 0.9347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9235 0.9268 2.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0667 2.2189 3.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 1.8933 4.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5103 3.1193 5.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3120 4.0267 5.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 6.6304 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8191 7.3020 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2745 5.6177 1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 4.8758 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4128 6.4519 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8460 7.5801 2.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3568 6.2558 4.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 3.9240 4.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7648 3.8553 2.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 4.2235 3.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 2.8106 5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 2.6964 6.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7277 2.8119 5.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2503 0.4398 6.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -0.8552 5.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 0.4888 5.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.9129 5.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7486 0.7023 2.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.4744 2.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 -0.4660 5.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 -0.1140 4.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7247 -2.7067 4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 -3.8369 3.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8530 -2.7549 4.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3789 -2.5091 2.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4830 -0.2882 4.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9952 1.0634 3.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8137 0.1018 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8773 -1.3847 1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7608 0.1302 0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8549 1.5041 0.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1565 0.8775 -3.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8751 -0.8573 -3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6728 0.4145 -5.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 2.2665 -3.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6941 1.5767 -4.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9603 2.3096 -0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7281 1.4573 -1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6030 0.0998 0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3093 0.3140 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8076 -0.8795 -2.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0549 -1.0941 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8720 -2.4042 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -2.0768 -0.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8424 -4.3200 -0.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -3.1879 -2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -4.5678 -2.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -2.7730 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1113 -3.0775 -0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9009 -4.0063 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4140 -4.9780 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7331 -6.0363 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 -6.6923 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3724 -6.2363 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6848 -5.6956 2.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 -4.6231 2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -4.4211 0.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7410 -3.2029 0.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2577 -2.3554 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2822 -3.8327 3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -1.4468 3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0868 -2.4638 4.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6818 -3.0580 3.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2633 -2.5391 -5.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 -3.4991 -5.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7613 -1.6681 -7.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0190 -2.8791 -7.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3014 -3.7691 -8.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5778 -4.7291 -7.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5399 -4.2861 -6.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -4.7593 -8.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 -3.1420 -7.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 -2.4692 -8.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -0.8710 -7.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6548 -0.9138 -6.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 -0.7359 -5.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 -2.3623 -4.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -3.1671 -6.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -1.4601 -5.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 -1.5592 -3.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -3.3250 -3.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0195 -3.3338 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 -3.9897 -4.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8143 -1.9643 -5.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 -2.6410 -4.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0246 -0.2293 -3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7878 -0.2586 -3.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3205 -1.6523 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0676 -1.7014 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1076 0.8241 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3201 0.7501 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6929 -0.6727 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4834 -0.6711 0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5148 1.7523 0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 1.7642 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1609 0.2653 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9205 0.4198 2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9239 2.8058 2.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1483 2.8151 3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5417 1.2143 5.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2803 1.3086 4.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7562 2.8743 6.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3534 3.7086 5.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4550 3.5572 6.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 4.3815 4.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5627 4.9334 6.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 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 42 43 1 0 26 44 1 0 44 45 1 0 45 46 2 0 45 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 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 16 90 1 0 17 91 1 0 17 92 1 0 18 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 25 99 1 0 25100 1 0 26101 1 6 27102 1 0 27103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 39120 1 0 39121 1 0 40122 1 0 40123 1 0 41124 1 0 41125 1 0 42126 1 0 42127 1 0 43128 1 0 43129 1 0 43130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 53144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 56149 1 0 56150 1 0 57151 1 0 57152 1 0 58153 1 0 58154 1 0 59155 1 0 59156 1 0 60157 1 0 60158 1 0 61159 1 0 61160 1 0 62161 1 0 62162 1 0 63163 1 0 63164 1 0 64165 1 0 64166 1 0 65167 1 0 65168 1 0 66169 1 0 66170 1 0 67171 1 0 67172 1 0 67173 1 0 M END