HMDB0067532 RDKit 3D TG(a-21:0/a-25:0/i-13:0)[rac] 188187 0 0 0 0 0 0 0 0999 V2000 -2.6164 -6.0888 3.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4833 -5.8596 4.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -4.5162 5.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 -4.2939 5.9638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 -3.5055 3.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1338 -2.1072 4.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0597 -1.3773 5.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2049 -1.2015 4.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1971 -0.5131 5.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5006 -0.3351 4.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5731 0.2361 5.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 0.2531 4.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 0.6148 5.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3441 0.5639 4.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3382 -0.7469 3.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5783 -1.2869 3.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0390 -2.5368 2.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4797 -1.9762 1.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6107 -2.8872 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -3.0271 1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2828 -3.9035 0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 -3.7599 0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4364 -2.3093 0.8079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 -1.9170 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0815 -0.5158 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0799 0.2694 -0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 0.0557 -1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0139 1.4737 -1.5774 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7641 1.7117 -3.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 1.0308 -3.9478 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 1.1865 -5.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 1.9998 -5.6044 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0692 0.6031 -6.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7726 -0.6640 -6.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1177 -1.9392 -6.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 -2.3376 -6.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 -1.6676 -6.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -2.0591 -5.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1546 -3.5062 -5.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7664 -4.1576 -3.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2409 -4.1126 -2.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3230 -2.9261 -1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 -2.6031 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 -1.5482 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3684 -1.2714 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5457 -0.3143 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9429 1.0212 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0625 1.9248 2.0966 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 2.3522 2.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2819 1.2671 3.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2037 3.3319 3.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4247 4.5440 3.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1854 2.2428 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3313 1.9733 -1.8233 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 2.6778 -1.6867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 3.5589 -0.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6440 2.3892 -2.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7275 3.3893 -2.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4565 4.8001 -2.8021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1101 5.2234 -4.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9363 4.7853 -4.8834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5611 4.9520 -4.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9364 6.2758 -4.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 7.0992 -3.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 8.4243 -2.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 8.5778 -2.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 8.1009 -3.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7355 8.0250 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7567 -7.1805 3.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 -5.7213 3.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4725 -5.6027 2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 -6.6631 5.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 -5.8433 3.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 -4.6609 5.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3173 -3.7483 5.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 -3.8786 6.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -5.3338 6.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8465 -3.8429 3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1250 -3.6110 3.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5211 -1.4776 3.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0279 -2.1205 5.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4211 -0.3113 5.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8034 -1.7354 6.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0479 -0.4870 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 -2.1214 3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 -1.1514 6.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8593 0.4848 5.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -1.3347 4.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 0.4005 3.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3363 1.2925 5.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 -0.3504 6.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9763 -0.7978 4.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7456 0.9193 3.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8505 1.6385 5.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 -0.0875 6.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1699 0.6599 5.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3855 1.3985 3.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9122 -1.5293 4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5782 -0.6615 3.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3220 -1.7112 3.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9810 -0.5670 2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9055 -3.2062 2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3496 -3.0627 3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3908 -1.7871 0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0447 -0.9623 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5181 -2.4346 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1073 -3.8624 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8060 -2.0408 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4637 -3.4307 2.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5747 -4.9752 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2869 -3.8988 -0.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -4.4007 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 -3.9524 2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -1.5877 1.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3702 -2.3331 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3296 -2.2296 -1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -2.5865 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 1.8962 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 2.7832 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2698 1.2774 -3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8565 1.3782 -6.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4153 0.6053 -7.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6831 -0.5749 -5.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -0.8324 -7.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8920 -2.7510 -6.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 -2.0458 -4.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7940 -3.4587 -6.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -2.1127 -7.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4364 -0.6010 -6.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1126 -2.0924 -7.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 -1.5090 -4.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -1.7615 -4.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 -4.0776 -5.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7552 -3.8490 -6.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9642 -5.2832 -4.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 -3.8342 -3.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1315 -4.4333 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -4.9720 -2.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9035 -2.0234 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8419 -3.0833 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -3.5198 -1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 -2.1944 -2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -0.6003 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4001 -1.7832 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8816 -2.2140 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8999 -0.8047 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6691 -0.1612 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2612 -0.8378 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8793 0.9428 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4486 1.5717 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 2.8770 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4850 1.4974 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9353 2.9373 1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1177 1.0531 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8198 1.6092 4.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7486 0.3704 3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2262 3.6819 4.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 2.8370 4.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7302 5.4151 3.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 4.3240 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 4.8130 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 1.8401 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 3.3035 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3379 2.1632 -3.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0861 1.4035 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6046 2.9863 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1263 3.3057 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3712 5.4060 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 5.1615 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 6.3203 -4.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0087 4.8105 -4.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9984 5.3460 -5.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 3.7235 -5.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 4.2951 -3.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9183 4.4652 -5.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 6.1313 -4.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 6.8110 -5.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6948 6.4957 -2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 7.3285 -3.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6553 8.9560 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 9.0267 -3.8201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 9.6986 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 8.8063 -3.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9773 7.1304 -3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2067 8.1496 -4.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 6.9441 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 8.1220 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6346 8.4981 -0.5689 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 3 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 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 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 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 49 51 1 0 51 52 1 0 28 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 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 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 20108 1 0 20109 1 0 21110 1 0 21111 1 0 22112 1 0 22113 1 0 23114 1 0 23115 1 0 24116 1 0 24117 1 0 28118 1 1 29119 1 0 29120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 47149 1 0 47150 1 0 48151 1 0 48152 1 0 49153 1 0 50154 1 0 50155 1 0 50156 1 0 51157 1 0 51158 1 0 52159 1 0 52160 1 0 52161 1 0 53162 1 0 53163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END