HMDB0046002 RDKit 3D TG(20:0/22:2(13Z,16Z)/18:1(11Z)) 185184 0 0 0 0 0 0 0 0999 V2000 -4.2923 -2.1331 -5.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8820 -1.8969 -6.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0359 -1.3890 -5.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6196 -1.0929 -5.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -2.3459 -6.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4618 -2.0570 -6.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5312 -2.5668 -6.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4588 -3.5552 -4.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1130 -4.8334 -5.1715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5047 -5.9793 -5.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 -6.1081 -4.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7491 -6.9193 -3.6124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3941 -6.2740 -2.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9636 -7.0030 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -6.4837 0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2581 -4.9982 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7330 -4.4400 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9415 -5.0357 2.6965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 -4.6332 2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -3.1482 2.7472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1158 -2.7189 2.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7586 -2.9707 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1290 -3.5190 0.4047 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 -2.6226 1.0453 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6280 -2.8897 -0.2534 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.4414 -1.7355 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7544 -0.4768 -0.7327 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 0.6743 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6843 0.4531 -1.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0304 2.0474 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6279 2.4498 -1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9223 2.0508 -2.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5224 2.6406 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7254 2.3918 -3.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 3.0702 -3.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 2.9533 -4.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 3.6563 -4.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 3.6017 -5.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9863 2.2237 -6.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 1.7364 -6.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4514 2.4922 -5.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2356 1.8199 -4.8643 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6268 0.3994 -5.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4259 -0.1684 -4.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8441 -1.5961 -4.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6359 -2.0847 -3.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7155 -3.9781 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7279 -3.3859 0.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7102 -2.8185 1.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7015 -2.7834 2.6917 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9410 -2.1589 2.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5974 -1.2986 3.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0603 -1.9463 4.9652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5614 -0.9763 5.9963 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 -0.2996 5.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0802 0.4619 4.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 1.1325 4.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4834 2.1338 5.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0946 2.7805 5.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9571 3.4389 4.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 4.1133 3.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2849 5.2316 4.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2921 6.3367 4.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 7.5189 5.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3713 8.1465 5.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 9.3240 5.8392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0061 9.0316 7.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1547 8.0443 7.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4247 7.7510 8.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -2.9281 -5.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 -1.1686 -5.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9450 -2.3500 -6.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 -1.1587 -7.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5296 -2.8871 -6.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5493 -0.5034 -4.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 -2.1582 -4.4956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -0.2897 -6.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 -0.8343 -4.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 -3.1144 -5.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4409 -2.6135 -7.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 -1.3238 -7.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 -2.2588 -6.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 -3.0622 -4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4844 -3.5753 -4.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2066 -4.7792 -5.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0726 -6.9139 -5.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4651 -5.2197 -4.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -6.7733 -5.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -7.9443 -3.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3474 -7.0288 -3.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 -5.2209 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4897 -6.2868 -2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -7.1352 -1.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -8.0676 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1843 -7.0654 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 -6.6240 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2163 -4.7613 0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8326 -4.4707 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6085 -3.3659 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8032 -4.6771 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 -4.6459 3.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9802 -6.1271 2.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 -5.0782 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0220 -5.0936 3.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -2.9113 3.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1268 -2.5568 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2155 -1.6496 2.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7345 -3.2907 3.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 -3.3254 -0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7770 -1.9840 -1.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3372 -1.6300 -0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 2.5901 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 2.6448 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6026 3.5846 -1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 2.1936 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4801 2.5374 -3.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 0.9779 -2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9951 2.2758 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 3.7583 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 2.8579 -4.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6472 1.3165 -3.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 2.5336 -2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4308 4.1217 -3.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 1.8643 -4.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 3.3503 -5.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3451 3.0917 -3.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5941 4.6985 -4.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5204 4.3104 -5.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0153 4.0024 -6.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1616 1.5549 -6.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3150 0.6876 -6.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3073 3.5422 -5.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1091 2.4433 -6.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5382 1.8014 -3.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0965 2.4377 -4.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7950 -0.2397 -5.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 0.4689 -6.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3332 0.4609 -3.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 -0.0856 -3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4266 -1.6480 -5.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8952 -2.1855 -4.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5591 -1.4308 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7285 -2.1803 -3.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3265 -3.1057 -2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1797 -4.6995 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0048 -4.4679 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4060 -1.4989 1.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6825 -2.9262 2.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1430 -0.3639 3.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6618 -0.9165 4.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9152 -2.5151 5.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3017 -2.7467 4.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5438 -1.4827 7.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3523 -0.1810 6.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9827 0.3675 6.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4820 -1.1239 5.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8075 1.2723 4.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0901 -0.2555 3.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 0.3628 4.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 1.6781 3.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 2.8782 5.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 1.6631 6.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3578 1.9684 5.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9570 3.5248 6.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 2.6036 3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8569 4.0665 3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1562 3.3416 3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5774 4.4331 2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 4.8191 5.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 5.6336 4.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2688 5.9622 5.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4711 6.7574 3.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7468 7.2305 6.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7138 8.2566 5.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1257 8.5187 3.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 7.4164 4.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6311 9.8364 5.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 10.0571 5.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3276 9.9484 7.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 8.6254 7.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 8.4331 6.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9144 7.0945 6.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 8.6636 9.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5367 7.3023 9.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 7.0316 8.9951 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 2 0 7 8 1 0 8 9 1 0 9 10 2 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 2 0 28 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 2 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 25 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 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 67 68 1 0 68 69 1 0 1 70 1 0 1 71 1 0 1 72 1 0 2 73 1 0 2 74 1 0 3 75 1 0 3 76 1 0 4 77 1 0 4 78 1 0 5 79 1 0 5 80 1 0 6 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 19103 1 0 19104 1 0 20105 1 0 20106 1 0 21107 1 0 21108 1 0 25109 1 6 26110 1 0 26111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 46142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 64173 1 0 64174 1 0 65175 1 0 65176 1 0 66177 1 0 66178 1 0 67179 1 0 67180 1 0 68181 1 0 68182 1 0 69183 1 0 69184 1 0 69185 1 0 M END