HMDB0110620 RDKit 3D TG(19:0/18:0/17:0) 173172 0 0 0 0 0 0 0 0999 V2000 0.4830 9.2905 -0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0073 9.0236 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 7.8203 0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7558 7.5939 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 6.4123 1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 5.1220 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6957 3.9830 2.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 2.7017 1.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 2.1947 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0637 0.8757 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6102 0.9682 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -0.3873 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -0.1397 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 -1.3035 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 -0.8174 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8165 -0.0170 -2.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1366 0.5805 -3.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6531 1.7034 -2.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 1.7001 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1636 1.5409 -0.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 1.8621 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3099 1.9252 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 1.8014 2.1369 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9788 2.7818 1.6022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8941 2.8518 0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9658 3.6685 -0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1861 4.3389 0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8481 3.7864 -1.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6099 4.5967 -2.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4801 4.7758 -3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 3.5113 -4.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 2.7242 -4.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 1.4163 -4.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 0.6231 -4.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2645 -0.6900 -5.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 -1.6230 -4.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2938 -2.9464 -5.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0637 -3.8043 -5.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1435 -5.1579 -6.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0982 -5.9233 -5.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1441 -7.2875 -6.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 -7.9455 -5.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 -9.3386 -6.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 0.4287 1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6121 -0.5217 2.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8668 -0.0198 4.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -1.9307 2.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9699 -2.4493 2.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1168 -3.9552 2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8851 -4.7646 2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2470 -4.4631 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 -5.2886 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 -5.3756 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9908 -4.1881 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4256 -3.0278 2.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -1.9117 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 -0.7408 3.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7492 -1.0451 4.7994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2843 0.1720 5.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 -0.2294 7.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3837 -0.7006 7.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1123 -1.0496 9.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3914 -1.5139 9.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6319 10.3864 -0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0494 8.8697 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8713 8.9104 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 9.9155 0.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4456 8.9163 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8078 8.0216 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8117 6.9341 0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1939 7.3818 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1666 8.5055 1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 6.6536 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1208 6.3058 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 5.2779 1.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7399 4.9146 0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7652 3.9127 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1655 4.2526 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0357 2.8027 1.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2794 1.9064 2.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 2.9434 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7695 2.0373 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5883 0.5995 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3449 0.1135 0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0449 1.2516 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3391 1.6957 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 -1.1285 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 -0.8061 -1.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9217 0.4229 -0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4305 0.5640 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -1.9548 -0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 -1.9215 -2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3940 -1.7265 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 -0.3023 -0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3927 -0.5541 -3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 0.8486 -2.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9611 -0.2291 -3.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1031 0.9178 -4.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9335 2.5883 -2.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 2.1201 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9550 1.0834 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8222 2.8613 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 1.9729 3.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9522 2.6373 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 3.8269 1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9047 2.8464 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7072 4.4106 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7572 5.6037 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2900 4.1754 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2521 5.4374 -4.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4947 5.3285 -3.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 3.8079 -5.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 2.9009 -4.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 2.6564 -3.0653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 3.3234 -4.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0364 0.8474 -4.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0205 1.6538 -5.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0272 1.2271 -4.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 0.4767 -3.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1722 -1.1882 -4.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -0.5729 -6.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 -1.8458 -3.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.1205 -5.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 -3.4365 -5.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 -2.8278 -6.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0145 -3.9719 -4.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8704 -3.2686 -5.6248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 -5.6791 -5.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2480 -5.0803 -7.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0062 -5.3539 -6.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1841 -6.0686 -4.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1363 -7.2352 -7.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 -7.9292 -6.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3272 -7.3519 -6.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5538 -7.9543 -4.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9015 -9.5221 -7.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6581 -9.5457 -6.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3568 -10.0778 -5.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 -2.4672 3.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 -2.4053 1.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -2.1313 3.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4868 -2.0816 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6285 -4.3161 3.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -4.2058 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 -5.8608 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -4.5074 3.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2175 -3.3928 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0746 -4.8000 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2391 -4.9527 -0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5650 -6.3626 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8167 -6.1635 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -5.8930 2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9832 -4.5161 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2858 -3.8472 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9188 -3.2623 3.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6420 -2.5800 1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7634 -1.5827 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3829 -2.3564 3.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7326 0.0848 3.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0247 -0.3477 2.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7003 -1.3636 5.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0275 -1.8732 4.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1755 0.8714 5.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3973 0.6598 5.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6575 0.6157 7.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 -1.0690 7.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7188 -1.6881 7.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2098 0.0017 7.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3746 -1.8767 9.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6541 -0.1695 9.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1838 -2.4935 10.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -0.7236 10.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1622 -1.6263 8.9423 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 40 41 1 0 41 42 1 0 42 43 1 0 23 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 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 22101 1 0 22102 1 0 23103 1 1 24104 1 0 24105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 43138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 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 63173 1 0 M END