HMDB0094839 RDKit 3D TG(i-12:0/8:0/15:0) 116115 0 0 0 0 0 0 0 0999 V2000 1.7676 0.4999 -6.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0911 1.0412 -5.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9716 1.7633 -4.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 2.2845 -3.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3277 1.2117 -3.6076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9488 0.1598 -2.5763 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9937 -0.8926 -2.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6556 -1.9505 -1.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 -1.4192 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2039 -2.4183 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0328 -3.2829 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 -2.7380 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2483 -1.9535 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8458 -1.3655 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 -0.6502 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -0.8725 -2.2448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5050 0.2989 -1.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8022 0.9488 -2.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8329 1.9939 -2.4225 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3260 3.2966 -1.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 3.2468 -0.4176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 4.3701 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4905 5.3748 -0.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7299 4.4623 1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2292 3.2970 2.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5530 2.0013 2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8998 1.9761 2.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2635 2.2886 3.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 1.3483 4.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -0.0825 4.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3137 -0.8728 5.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6080 -2.3637 5.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0794 -2.6741 5.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1014 -2.9294 4.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0626 1.6368 -1.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2212 1.6512 -2.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2613 1.9805 -3.8656 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4990 1.2666 -1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1739 0.9514 -0.5208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3805 0.5905 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 0.2697 1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2473 1.3992 2.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0750 2.6511 2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2823 3.7455 3.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 -0.4863 -6.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0191 0.3559 -5.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2912 1.1798 -6.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4854 1.7130 -6.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8632 0.2223 -5.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 1.1469 -3.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 2.6546 -4.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6876 2.9695 -4.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1395 2.8974 -2.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6031 0.7400 -4.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2614 1.7246 -3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7499 0.6314 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0091 -0.3566 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2540 -1.3577 -3.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9403 -0.3773 -2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7810 -2.5600 -1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5208 -2.6863 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9609 -0.4766 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5854 -1.0536 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 -1.9170 2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1425 -3.0852 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0065 -3.9773 0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1516 -4.0331 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9621 -3.6410 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 -2.2091 2.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8885 -1.1071 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 -2.6596 -0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7089 -0.7891 0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 -2.2190 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 1.4572 -2.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9582 0.2131 -3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0444 2.2705 -3.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0367 4.1081 -2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 3.5709 -2.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3236 4.6601 2.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2612 5.4207 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 3.1530 2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3428 3.5390 3.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1370 1.2225 2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6597 1.7085 1.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4043 2.7668 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3614 1.0270 2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 3.3338 4.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 2.1483 4.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 1.6504 6.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4718 1.4084 4.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6860 -0.5078 3.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -0.2204 5.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7867 -0.7623 5.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7343 -0.5881 6.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 -2.8558 6.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1986 -3.7323 6.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 -1.9685 6.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 -2.6097 4.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 -3.9935 4.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -2.9553 3.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 -2.4215 4.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1588 2.1728 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9785 0.4204 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7115 1.8418 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4316 0.1326 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8886 -0.2679 -0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0565 1.4962 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 -0.5982 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8292 -0.0556 2.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2464 1.5889 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0078 1.0332 3.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2874 3.0215 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0119 2.3999 3.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9771 4.3412 3.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4609 3.3006 3.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7941 4.4367 2.5022 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 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 32 34 1 0 19 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 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 10 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 12 69 1 0 13 70 1 0 13 71 1 0 14 72 1 0 14 73 1 0 18 74 1 0 18 75 1 0 19 76 1 6 20 77 1 0 20 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 34101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 M END