HMDB0071517 RDKit 3D TG(8:0/a-13:0/19:0)[rac] 131130 0 0 0 0 0 0 0 0999 V2000 -0.6403 -4.6798 -3.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -3.4666 -3.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8377 -3.6409 -4.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6781 -4.7785 -3.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1361 -4.7607 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9270 -3.5426 -1.9109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4609 -3.5700 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5221 -3.6713 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5583 -2.5222 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6823 -2.5377 1.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8826 -3.7816 1.9647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 -3.9794 0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1590 -5.2465 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8675 -5.5655 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1072 -4.8031 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0389 -3.3447 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -2.8780 -0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5232 -1.4056 -0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8081 -0.8118 -1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -0.4942 -1.3426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 -0.5680 -2.7382 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7446 -0.0021 -3.8443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2699 1.4023 -3.7277 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4846 2.3038 -3.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1403 3.6632 -3.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1706 4.5918 -3.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3561 4.2062 -3.5548 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9325 6.0483 -3.8839 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7942 6.5776 -2.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5510 8.0433 -2.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 8.6828 -1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 8.3912 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 7.0065 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7528 7.0300 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3332 1.6872 -2.7507 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0681 2.1567 -2.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 2.3569 -4.1227 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8754 2.4457 -1.8014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6992 1.2281 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6974 1.3990 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9637 1.7103 0.8525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 1.8786 2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1629 2.1992 3.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1744 1.1265 3.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5063 1.6062 4.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5171 0.6063 5.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 -0.7464 5.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 1.1176 6.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1554 0.1787 7.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6175 -5.0333 -4.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0573 -5.5419 -2.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -4.4572 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5996 -3.2029 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 -2.6232 -3.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 -2.6717 -4.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 -3.8384 -5.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1063 -5.7225 -3.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5481 -4.8497 -4.3659 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7814 -5.6527 -2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 -4.8776 -1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 -3.4321 -2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -2.6553 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2631 -4.3741 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0466 -2.6035 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1357 -3.5694 1.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9768 -4.6585 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8911 -2.5327 -0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1544 -1.5987 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0396 -1.6259 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3428 -2.3746 2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 -4.6879 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2715 -3.7161 2.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 -3.0812 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5190 -4.0766 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 -6.0776 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 -5.1904 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1814 -6.6799 0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4065 -5.6071 -1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8195 -5.1674 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -5.0073 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4911 -2.8864 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -2.9424 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0731 -3.1727 0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -3.3191 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -1.0390 -0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1196 -0.9408 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9695 -0.6804 -4.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5428 0.0134 -4.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7763 1.6423 -4.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 2.2186 -2.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2187 2.0458 -4.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0298 6.2492 -4.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8361 6.5016 -4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8077 6.3793 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0789 5.9425 -1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 8.1961 -3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 8.5759 -3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 9.8183 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 8.5058 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 9.0043 0.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 8.8061 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7432 6.4338 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4886 6.4301 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2490 6.0633 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1511 7.2822 2.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0654 7.8325 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2721 2.7816 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 3.2825 -2.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1689 0.9376 -2.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0299 0.4002 -1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4454 2.1814 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 0.4104 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2999 2.5782 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 0.7971 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6089 2.7057 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 0.9732 2.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8928 2.2648 4.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 3.1887 3.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6879 0.1632 3.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.0644 2.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0183 2.5595 4.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2989 1.7076 5.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3344 0.4742 4.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 -0.6259 6.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5023 -1.2193 4.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 -1.3721 6.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2938 1.1950 7.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 2.1431 6.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5942 -0.4778 6.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7212 -0.4692 8.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 0.7609 7.7402 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 23 35 1 0 35 36 1 0 36 37 2 0 36 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 46 48 1 0 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 6 62 1 0 7 63 1 0 7 64 1 0 8 65 1 0 8 66 1 0 9 67 1 0 9 68 1 0 10 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 22 87 1 0 22 88 1 0 23 89 1 6 24 90 1 0 24 91 1 0 28 92 1 0 28 93 1 0 29 94 1 0 29 95 1 0 30 96 1 0 30 97 1 0 31 98 1 0 31 99 1 0 32100 1 0 32101 1 0 33102 1 0 33103 1 0 34104 1 0 34105 1 0 34106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 43118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 46123 1 0 47124 1 0 47125 1 0 47126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END