HMDB0067725 RDKit 3D TG(i-22:0/i-13:0/10:0) 146145 0 0 0 0 0 0 0 0999 V2000 -10.0935 2.9063 2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6125 2.6999 2.7749 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0638 2.2682 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6150 0.9830 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3259 -0.1269 1.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8634 -1.4535 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2491 -1.8389 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7428 -1.9607 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 -2.3455 -1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6990 -2.4563 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2071 -2.2151 0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -2.8005 -2.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5649 -2.9174 -2.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 -1.7182 -2.1402 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3832 -1.1189 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 -0.1691 -0.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4734 1.0864 -0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7290 1.3331 -1.8903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 2.0957 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9888 2.7393 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9242 1.7068 2.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 2.2196 3.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 2.7931 3.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7268 3.9346 3.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5500 4.3622 3.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 5.4746 3.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 5.3367 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7992 4.3393 1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4887 2.8887 1.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7565 2.1313 1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 0.6496 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5576 0.0605 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -1.4381 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -1.9114 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 -3.4145 2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2934 -4.1263 1.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1515 -5.6331 1.7335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8111 -6.1148 3.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5094 -6.2168 1.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8775 -0.8555 -3.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -0.7448 -4.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 -1.5190 -4.3115 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4033 0.2038 -5.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 1.5420 -5.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6097 1.7722 -5.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 1.2580 -4.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9943 1.7503 -5.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 1.3217 -4.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 -0.1806 -4.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6298 -0.5283 -3.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7318 0.0344 -2.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0377 -0.3389 -1.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0803 0.2619 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2450 -1.8134 -1.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3467 3.7619 3.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4298 3.1862 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6717 2.0389 3.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1277 3.6598 3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3776 1.9285 3.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9602 2.1935 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2493 3.0685 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6817 1.0733 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0720 0.7610 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2576 -0.1615 2.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8509 0.0596 2.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9474 -1.3884 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6616 -2.2671 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6405 -2.8421 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5461 -1.1425 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2684 -1.0046 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4411 -2.7162 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4161 -1.5853 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6133 -3.3520 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1558 -3.6836 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2984 -3.4599 -3.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6307 -2.2145 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4007 -1.9710 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 -0.7751 -0.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4549 1.7010 -0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 2.9200 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 3.5711 1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0171 3.1924 0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 1.1464 2.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 0.8830 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 1.3228 4.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4703 2.9106 3.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 3.0944 4.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5244 1.9577 3.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 3.6005 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3253 4.8218 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 3.5416 4.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0693 4.8443 4.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 6.3536 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1011 5.7922 3.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 5.2497 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 6.3563 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7700 4.6046 1.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1060 4.4902 0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1172 2.5541 2.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 2.5601 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0168 2.3985 0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5459 2.4484 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4589 0.3443 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5822 0.1995 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5660 0.4717 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 0.3840 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -1.8119 -0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4353 -1.9258 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 -1.5269 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8517 -1.5548 2.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -3.6697 3.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1844 -3.6967 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 -3.7522 2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 -3.9158 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4093 -6.0227 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6960 -6.1858 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1724 -7.1743 3.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2902 -5.5393 3.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 -5.8134 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -5.9690 0.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -7.3181 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 -0.2720 -6.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5343 0.3572 -5.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0296 2.0443 -4.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 2.2230 -6.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8107 1.3523 -6.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7919 2.8944 -5.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 1.6445 -3.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.1779 -4.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0552 1.3710 -6.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9930 2.8532 -5.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 1.7005 -3.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 1.7700 -5.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4143 -0.6176 -5.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 -0.6165 -3.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5007 -0.1055 -4.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7499 -1.6137 -3.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6797 1.1413 -2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -0.3459 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 0.0722 -2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0839 0.6683 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3710 1.1100 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8141 -0.4743 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6668 -2.2690 -2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 -1.9650 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3544 -2.3381 -1.2894 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 37 38 1 0 37 39 1 0 14 40 1 0 40 41 1 0 41 42 2 0 41 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 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 13 74 1 0 13 75 1 0 14 76 1 6 15 77 1 0 15 78 1 0 19 79 1 0 19 80 1 0 20 81 1 0 20 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 39121 1 0 43122 1 0 43123 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