HMDB0068847 RDKit 3D TG(22:0/a-15:0/i-13:0)[rac] 161160 0 0 0 0 0 0 0 0999 V2000 -3.0752 0.3665 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 0.5987 1.7975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5222 0.4581 2.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9402 -0.9297 2.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 -0.9101 2.6944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1819 -2.2243 2.5709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5065 -2.0904 3.2532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -1.0467 2.6658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6345 -1.0130 3.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 -0.0642 3.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4231 -0.2661 1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1381 -1.6126 1.9565 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0537 -1.7585 0.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7834 -1.7591 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0004 -2.7201 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5491 -4.1452 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1821 -4.8824 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9244 -5.6025 0.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 -5.1151 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -5.0060 -1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0588 -4.5651 -2.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6021 -3.2489 -1.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2344 -2.5359 -0.9030 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -2.7355 -2.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 -1.4799 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2477 -0.9009 -2.2013 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2736 0.5401 -1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8710 1.2199 -2.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 2.5443 -1.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 2.9834 -0.8582 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2920 3.2219 -2.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8287 4.4505 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1164 5.6983 -1.4651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 6.0029 -0.6287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0790 5.9902 0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 4.7501 1.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 4.9520 3.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 5.9492 3.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5296 6.0341 5.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 6.4668 5.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2742 6.5322 7.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 7.8050 5.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3306 -0.6846 -3.5904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -1.1934 -4.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2539 -1.8310 -3.5920 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -0.9862 -5.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 -1.5644 -6.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1447 -1.0115 -5.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4302 -1.6000 -6.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6364 -1.0968 -5.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6209 -1.5510 -3.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7054 -3.0226 -3.8205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5842 -3.7300 -2.5478 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4788 -3.3976 -1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3077 -2.0877 -0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3201 -1.8764 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1097 -0.5446 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1601 -2.9871 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7514 -2.9957 1.9486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7010 1.2537 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5192 -0.5098 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1646 0.3097 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2911 1.6410 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 -0.0645 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5628 0.6095 3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 1.2349 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -1.6617 2.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8803 -1.2201 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3562 -0.5770 3.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9909 -0.0968 2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -2.5910 1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5486 -2.9831 3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0137 -3.0871 3.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3581 -1.8428 4.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6340 -1.3165 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 -0.0604 2.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 -0.8521 4.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0577 -2.0531 3.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3773 1.0186 3.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 -0.1526 4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 0.5184 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7299 -0.2740 1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 -2.4406 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7579 -1.6048 2.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7896 -0.8339 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8270 -2.5590 1.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8164 -1.7282 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4384 -0.6806 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9185 -2.7104 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 -2.4590 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4435 -4.6797 -2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6896 -3.9431 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3402 -4.2868 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0148 -5.6761 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9035 -5.9855 1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0773 -6.6404 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2708 -4.2001 0.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 -5.8824 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4594 -6.1130 -2.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1533 -4.5165 -2.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1633 -4.4594 -3.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2544 -5.3261 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9092 -1.6035 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8684 -0.7392 -1.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 -1.4591 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3328 0.5157 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1503 1.0655 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1828 3.3943 -3.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 2.4190 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7236 4.7177 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4655 4.2027 -0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8736 6.0548 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9135 6.4916 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0148 5.5375 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7090 7.1405 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7530 6.8369 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 6.3116 1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2974 4.1861 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5428 4.0208 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8175 3.9626 3.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 5.2040 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 5.5562 3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 6.9533 3.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 6.7307 5.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 5.0065 5.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3662 5.7316 5.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 5.5744 7.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 6.7299 7.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 7.3590 7.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 8.5785 5.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 7.9083 3.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2493 8.0228 5.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -1.4428 -6.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 0.0947 -6.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0560 -1.4393 -7.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8903 -2.6594 -5.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 -1.0988 -4.4294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2373 0.0995 -5.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5384 -1.2192 -7.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3409 -2.6786 -6.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6973 0.0152 -5.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5852 -1.4961 -5.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5935 -1.1442 -3.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7646 -1.1641 -3.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9562 -3.4359 -4.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7308 -3.3034 -4.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6682 -4.8667 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4891 -3.6732 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5628 -3.5231 -1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3669 -4.2261 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2743 -2.1425 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2503 -1.2040 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3376 -1.8713 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3036 -0.0114 0.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7827 -0.6790 2.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0245 0.0879 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8590 -2.7251 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4710 -3.9388 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2694 -2.0086 1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1311 -3.6444 1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7532 -3.4231 2.9921 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 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 2 0 29 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 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 26 43 1 0 43 44 1 0 44 45 2 0 44 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 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 12 83 1 0 12 84 1 0 13 85 1 0 13 86 1 0 14 87 1 0 14 88 1 0 15 89 1 0 15 90 1 0 16 91 1 0 16 92 1 0 17 93 1 0 17 94 1 0 18 95 1 0 18 96 1 0 19 97 1 0 19 98 1 0 20 99 1 0 20100 1 0 21101 1 0 21102 1 0 25103 1 0 25104 1 0 26105 1 1 27106 1 0 27107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 37121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 42132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 57154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END