HMDB0101268 RDKit 3D TG(15:0/i-13:0/12:0) 131130 0 0 0 0 0 0 0 0999 V2000 2.8388 3.4038 -3.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9126 2.2835 -3.3577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 1.0071 -3.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4673 0.5181 -4.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2414 -0.7503 -3.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 -1.8934 -3.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0452 -3.1907 -3.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -3.2373 -2.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 -2.8713 -0.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5233 -3.7158 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -3.2001 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0824 -3.9830 1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7887 -3.4964 3.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6253 -4.1846 3.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -3.9775 2.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0507 -4.8446 2.1437 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3447 -2.8108 3.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5478 -2.4998 2.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9015 -1.0859 2.9045 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7523 -0.2297 2.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 1.1205 2.7953 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7373 1.9179 2.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 1.3490 1.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6808 3.3555 2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7683 3.8510 2.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7037 3.2628 3.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1577 3.4353 3.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 4.6703 3.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 5.6810 2.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9248 6.3235 1.8148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 7.4395 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2449 6.8935 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6260 8.0551 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 7.5703 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1028 -0.6080 2.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1857 -0.2753 3.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0352 -0.4257 4.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4609 0.2245 2.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5774 0.4971 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3509 -0.6909 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5380 -0.3476 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3063 -1.5021 -2.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 -2.0568 -2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 -3.2069 -3.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 -3.7101 -2.9612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8594 -4.2020 -1.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -4.7055 -1.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -3.6641 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -5.9004 -2.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2302 4.3391 -3.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3536 3.2011 -4.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5588 3.5332 -2.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3212 2.6151 -2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1717 2.0716 -4.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.2464 -2.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2691 1.2068 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1597 1.3411 -4.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8065 0.3616 -5.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9908 -0.5090 -3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8369 -0.9613 -4.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7289 -1.5619 -2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6538 -2.0602 -4.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5807 -3.4529 -4.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 -4.0383 -3.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4153 -4.3171 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9967 -2.6954 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3214 -1.8126 -0.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 -3.0046 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 -3.5677 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7891 -4.7943 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -3.3020 1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9861 -2.1167 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3924 -5.0462 1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1987 -3.8671 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7011 -2.4029 3.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6972 -3.7211 3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 -3.7571 4.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8885 -5.2381 3.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 -3.2342 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 -2.3986 1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9602 -1.1356 4.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7922 -0.6407 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -0.2777 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3171 3.8802 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9756 3.5530 3.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 3.6665 1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 4.9704 2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3541 3.6276 4.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4397 2.1451 3.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5749 2.8573 2.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6157 2.7372 4.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 5.1938 4.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9728 4.4366 3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7447 6.5324 2.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7736 5.2162 1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2482 6.7847 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3381 5.6383 1.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 8.2549 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 7.7996 0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 6.1338 -0.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2072 6.4720 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1542 8.7869 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6795 8.4859 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5471 7.4560 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 6.6160 -2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6110 8.3773 -3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2983 -0.5125 2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7639 1.1654 3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9337 1.3662 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6174 0.8603 0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1227 -1.4472 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 -1.0494 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8494 0.4766 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5569 0.0517 -1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5104 -1.1481 -3.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0619 -2.2681 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6374 -2.3710 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1799 -1.2610 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 -4.0290 -2.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 -2.8272 -4.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 -4.5545 -3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6060 -2.9407 -3.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 -4.9194 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8607 -3.3280 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1986 -5.0122 -0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 -3.2758 -3.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 -4.1512 -2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3970 -2.8865 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8819 -5.5840 -3.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -6.6100 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3464 -6.4443 -2.1106 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 33 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 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 18 79 1 0 18 80 1 0 19 81 1 1 20 82 1 0 20 83 1 0 24 84 1 0 24 85 1 0 25 86 1 0 25 87 1 0 26 88 1 0 26 89 1 0 27 90 1 0 27 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 46124 1 0 47125 1 0 48126 1 0 48127 1 0 48128 1 0 49129 1 0 49130 1 0 49131 1 0 M END