HMDB0072244 RDKit 3D TG(10:0/a-13:0/i-21:0)[rac] 143142 0 0 0 0 0 0 0 0999 V2000 -2.1586 -4.5929 -5.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0260 -3.4145 -6.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 -3.4578 -5.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1141 -3.3730 -3.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4050 -3.4168 -3.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3308 -2.2787 -3.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6908 -0.9326 -3.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6386 0.1723 -3.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1282 1.5501 -3.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8179 1.8388 -1.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 2.8999 -1.4280 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0471 1.0683 -1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7266 1.3224 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 2.6116 0.3951 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6047 2.9133 1.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 1.8375 2.4388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4760 1.9562 3.7379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6749 3.0289 4.3433 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 0.8477 4.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 1.2005 5.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 2.2552 5.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0341 1.7805 4.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 0.5136 5.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 0.7579 6.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 -0.2420 7.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1985 -1.0663 6.9576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2807 -2.1702 6.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0609 -2.0821 4.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 -1.1107 3.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 -1.0879 2.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 -2.4086 1.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 -2.4856 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3988 -2.2682 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6192 -3.3552 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1739 -3.4685 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3095 -2.3399 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6577 -1.0769 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 -2.1411 2.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 2.4122 -0.3895 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 3.1764 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2568 4.0967 -1.8121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1987 2.8924 -2.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5334 2.2352 -3.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4402 1.9106 -4.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 0.9711 -4.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 1.2006 -3.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3342 2.4982 -3.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1904 2.5416 -1.8619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 3.6745 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6145 5.0583 -1.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8844 5.5414 -2.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 5.3291 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 6.7780 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 -4.9890 -6.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8079 -5.3927 -5.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4944 -4.2270 -4.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4827 -2.4756 -5.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2167 -3.5638 -7.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8850 -4.3837 -5.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9507 -2.5808 -5.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5170 -2.4764 -3.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4863 -4.2461 -3.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2747 -3.4590 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9405 -4.3585 -3.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6483 -2.3311 -4.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2223 -2.3654 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5082 -0.9041 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7466 -0.8703 -3.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5811 0.0132 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9972 0.0498 -4.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2179 1.6637 -3.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8610 2.2790 -3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7081 1.3971 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1507 0.4442 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5333 3.4359 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 3.1990 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 3.7880 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 0.0494 4.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0343 0.4363 3.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8573 1.5511 6.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 0.2887 6.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 3.2150 5.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 2.4976 6.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8278 2.5555 4.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6465 1.5733 3.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0605 -0.3407 5.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 0.3017 4.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1411 1.6399 6.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6124 1.2807 7.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1857 -0.9424 7.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2702 0.2360 8.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 -1.5265 7.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1247 -0.3583 6.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2369 -2.7986 6.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5036 -2.9785 6.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0126 -1.8629 4.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2918 -3.1380 4.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7990 -0.1059 4.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0172 -1.4348 4.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6793 -0.7688 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3651 -0.3212 1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6454 -3.2883 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1986 -2.5113 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4837 -1.7500 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1424 -3.4952 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3776 -2.2832 -1.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 -1.2380 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -4.3402 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7756 -3.2517 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7475 -4.3973 0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9607 -3.6363 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7677 -2.6292 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2255 -1.3097 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1136 -0.3076 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3210 -0.6418 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 -1.4955 2.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 -3.1330 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1887 -1.6807 2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 2.2971 -1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7207 3.8874 -2.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2147 1.3347 -3.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 2.9458 -4.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0483 2.8933 -4.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9358 1.4831 -5.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1111 -0.0308 -3.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1983 0.7191 -5.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 0.9855 -2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 0.4101 -3.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6439 3.3657 -3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9344 2.5802 -4.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7653 1.5707 -1.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4932 2.4321 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9344 3.6604 -2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7180 3.4830 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5398 5.7186 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 4.9443 -3.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 6.5871 -3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7865 5.6332 -2.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4555 5.2377 0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9626 4.6279 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8966 7.0590 0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2456 7.3969 -0.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 6.9740 -1.1806 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 2 0 10 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 2 0 17 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 1 0 26 27 1 0 27 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 36 38 1 0 14 39 1 0 39 40 1 0 40 41 2 0 40 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 50 51 1 0 50 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 13 73 1 0 13 74 1 0 14 75 1 6 15 76 1 0 15 77 1 0 19 78 1 0 19 79 1 0 20 80 1 0 20 81 1 0 21 82 1 0 21 83 1 0 22 84 1 0 22 85 1 0 23 86 1 0 23 87 1 0 24 88 1 0 24 89 1 0 25 90 1 0 25 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 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 37113 1 0 37114 1 0 37115 1 0 38116 1 0 38117 1 0 38118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 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 51136 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