HMDB0095027 RDKit 3D TG(12:0/i-12:0/a-21:0)[rac] 146145 0 0 0 0 0 0 0 0999 V2000 0.1523 1.6648 5.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0945 0.8683 5.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0783 -0.1086 7.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1358 -1.2445 6.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3166 -0.8958 6.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0647 -2.2381 6.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5565 -2.0585 6.8387 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0160 -1.3218 5.6188 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5348 -1.2118 5.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0806 -0.4703 4.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5261 0.9126 4.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9851 1.7256 3.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0927 2.3377 3.3723 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 1.8507 2.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7044 2.6330 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 2.5048 -0.1385 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8549 3.5672 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 3.9119 -2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7045 4.3101 -1.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3002 4.2547 -0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 4.7698 -2.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9983 3.8388 -3.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0886 4.7243 -4.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 4.0795 -5.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 2.9915 -5.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6270 2.6451 -6.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5907 1.5679 -6.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5728 1.3881 -5.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5252 2.4625 -4.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4036 2.1045 -3.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0346 1.9784 -2.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8710 1.1910 -1.7528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 1.9257 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3136 1.1793 -1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1889 -0.0199 -2.6182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8714 -0.7563 -2.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 -1.9570 -3.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0310 -1.5003 -4.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5277 -2.5744 -3.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6238 -1.6648 -3.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 1.1849 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 0.1565 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 0.4690 0.7627 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -1.2230 -0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5050 -2.3046 0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0659 -2.3771 0.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8343 -3.5600 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4300 -3.7665 2.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4406 -4.0423 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 -4.3131 1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 -3.2310 1.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7090 -1.9608 1.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4452 -2.2108 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 -0.9208 1.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8126 1.6469 6.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 1.3835 4.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1354 2.7625 5.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3189 0.2918 4.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 1.5924 6.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 0.4410 8.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1264 -0.5363 7.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3230 -1.9864 7.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -1.8556 6.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5602 -0.4144 5.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6188 -0.2869 7.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -2.7697 5.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7834 -2.7684 7.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9614 -1.5738 7.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -3.0886 6.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5642 -0.2894 5.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -1.8104 4.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8444 -0.7408 6.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9459 -2.2391 5.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8691 -1.0274 3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1747 -0.4157 4.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7969 1.4923 5.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 0.8667 4.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7515 3.6878 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 2.3258 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6755 2.7572 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8994 3.3718 -1.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 4.5456 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9777 5.4614 -2.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3082 5.5314 -3.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3998 3.1796 -3.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 3.3346 -4.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 5.4526 -5.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 5.3641 -4.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1396 3.6455 -6.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 4.8407 -6.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 3.5378 -4.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0662 2.1915 -4.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1200 3.6217 -6.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 2.4398 -7.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 0.5487 -6.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1772 1.6029 -7.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 0.6969 -4.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3539 0.6205 -5.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 3.4335 -4.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1568 2.6931 -5.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9925 1.1379 -3.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3191 2.8420 -3.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9561 1.6332 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9404 3.0572 -1.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9909 1.0351 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8448 0.2102 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5685 2.4043 -2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 2.8281 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2595 0.9743 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 1.8761 -2.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1246 0.3924 -3.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0554 -0.6945 -2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8082 -1.1118 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0160 -0.1288 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 -2.7014 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5865 -2.2251 -5.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6089 -0.4811 -4.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1305 -1.4958 -5.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7842 -2.9669 -2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5518 -3.4869 -4.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5709 -2.2560 -3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 -1.2165 -4.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7762 -0.8257 -3.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0550 -1.3941 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -1.3342 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 -2.2631 1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -3.3332 -0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8382 -1.4813 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -2.4386 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4334 -3.3260 2.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -4.4815 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -2.8688 2.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 -4.6719 2.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0180 -4.8785 0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 -3.1653 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -4.6978 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8602 -5.2090 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2046 -3.0559 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6586 -3.5839 2.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 -1.5125 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 -2.9939 -0.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9630 -1.2682 -0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 -2.4297 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 0.0207 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 -1.3169 2.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4418 -0.6422 1.3340 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 2 0 12 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 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 37 38 1 0 37 39 1 0 39 40 1 0 16 41 1 0 41 42 1 0 42 43 2 0 42 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 51 52 1 0 52 53 1 0 52 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 60 1 0 3 61 1 0 4 62 1 0 4 63 1 0 5 64 1 0 5 65 1 0 6 66 1 0 6 67 1 0 7 68 1 0 7 69 1 0 8 70 1 0 8 71 1 0 9 72 1 0 9 73 1 0 10 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 15 78 1 0 15 79 1 0 16 80 1 1 17 81 1 0 17 82 1 0 21 83 1 0 21 84 1 0 22 85 1 0 22 86 1 0 23 87 1 0 23 88 1 0 24 89 1 0 24 90 1 0 25 91 1 0 25 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 38116 1 0 38117 1 0 38118 1 0 39119 1 0 39120 1 0 40121 1 0 40122 1 0 40123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 47130 1 0 47131 1 0 48132 1 0 48133 1 0 49134 1 0 49135 1 0 50136 1 0 50137 1 0 51138 1 0 51139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 M END