HMDB0110314 RDKit 3D TG(19:0/i-16:0/a-17:0)[rac] 167166 0 0 0 0 0 0 0 0999 V2000 1.2961 7.9220 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 7.1145 1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2114 5.6305 1.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5993 5.1842 0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 5.4178 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0070 5.0295 -2.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 3.5610 -2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1657 3.1343 -3.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1064 3.8494 -3.9933 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4676 3.4405 -5.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8019 2.0484 -5.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1156 1.5554 -5.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2387 0.1120 -5.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 -0.5941 -5.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0986 -0.7868 -3.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -1.4662 -2.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2992 -1.6603 -1.7283 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6898 -2.2274 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 -1.2344 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 -0.1051 -0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 -1.4466 1.1598 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0422 -0.4734 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 -0.0724 0.7065 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7300 1.1680 1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1768 2.1736 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1232 2.7773 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 2.4293 -0.4286 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 3.8192 1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0243 4.1541 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0475 5.1695 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8718 4.7277 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5253 3.4599 1.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4411 2.7774 2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0541 2.2878 3.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6441 3.2700 4.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3073 2.6094 6.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1618 1.6630 5.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7842 1.0277 7.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 0.0904 6.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -0.6471 8.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -1.5671 7.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6814 0.1374 9.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 0.9905 10.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9024 -1.1167 0.3958 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9031 -1.7388 -0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 -1.3201 -1.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8267 -2.8463 -1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5360 -3.4489 -2.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -2.6211 -3.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8447 -1.9301 -4.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0984 -2.5197 -4.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0830 -3.2099 -3.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7531 -4.4504 -3.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0418 -5.0175 -2.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7230 -6.2657 -1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1755 -7.3797 -2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8730 -8.6122 -1.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1344 -9.0963 -0.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8793 -10.3610 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8571 -10.1228 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1939 -10.7624 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3712 7.3162 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1754 8.7705 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 8.3591 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9082 7.4357 2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 7.2810 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 5.0341 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4700 5.4941 2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4748 4.0675 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 5.6662 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4907 4.8981 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7807 6.5166 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 5.6650 -2.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8225 5.2213 -2.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6454 3.0232 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 3.3218 -1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9478 3.2387 -4.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 2.0560 -3.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9404 3.6839 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1529 4.9410 -4.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 4.0697 -5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3216 3.8512 -6.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0144 1.3354 -5.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 1.8935 -6.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1739 1.6747 -4.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9256 2.1416 -5.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1013 0.1630 -6.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3136 -0.4601 -5.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 -0.0354 -5.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5108 -1.6069 -5.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0206 -1.4455 -4.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 0.1748 -3.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4224 -0.9487 -2.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 -2.5129 -3.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1887 -2.2309 -2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6878 -0.6400 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1460 -3.1713 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4933 -2.3467 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6457 0.4215 1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6069 -0.8265 2.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 0.1965 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 0.9422 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4557 1.5690 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5499 3.3973 2.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 4.7352 1.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3710 4.6411 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3773 3.2332 -0.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7550 5.2562 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 6.1659 0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 5.5363 1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1719 4.7322 2.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7397 2.7248 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1158 3.6542 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4337 3.3557 2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8354 1.8659 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9574 1.7434 4.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3225 1.4405 3.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7997 3.9186 4.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 3.9531 4.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 3.4094 6.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2356 2.1094 6.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2376 2.1673 5.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3860 0.8465 5.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 0.5579 7.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4386 1.9203 7.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9692 -0.6747 6.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7960 0.6211 6.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -1.3640 8.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4898 -1.9414 8.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2241 -1.0236 7.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 -2.3945 7.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2268 -0.5704 10.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 0.8013 9.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7392 0.7505 9.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 0.8265 11.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4993 2.0891 9.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8940 -2.5241 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7302 -3.6651 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 -4.4710 -2.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -3.7377 -2.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 -1.8614 -3.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3073 -3.3155 -4.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0852 -1.0567 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4691 -1.2156 -4.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9001 -3.1664 -5.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7030 -1.6699 -5.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 -3.4613 -4.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5734 -2.4895 -3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2139 -5.2112 -3.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 -4.1454 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4177 -4.2125 -1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7989 -5.1929 -3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9943 -5.9786 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 -6.5986 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2474 -7.0930 -2.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 -7.6749 -3.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 -9.3894 -2.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 -8.3618 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9952 -9.2211 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4219 -8.3135 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5160 -11.1620 -0.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8365 -10.4288 0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 -9.1048 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1275 -10.8305 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5015 -9.9417 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0102 -10.8304 -0.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0903 -11.7402 1.0426 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 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 2 0 26 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 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 23 44 1 0 44 45 1 0 45 46 2 0 45 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 57 58 1 0 58 59 1 0 59 60 1 0 59 61 1 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 6 73 1 0 6 74 1 0 7 75 1 0 7 76 1 0 8 77 1 0 8 78 1 0 9 79 1 0 9 80 1 0 10 81 1 0 10 82 1 0 11 83 1 0 11 84 1 0 12 85 1 0 12 86 1 0 13 87 1 0 13 88 1 0 14 89 1 0 14 90 1 0 15 91 1 0 15 92 1 0 16 93 1 0 16 94 1 0 17 95 1 0 17 96 1 0 18 97 1 0 18 98 1 0 22 99 1 0 22100 1 0 23101 1 6 24102 1 0 24103 1 0 28104 1 0 28105 1 0 29106 1 0 29107 1 0 30108 1 0 30109 1 0 31110 1 0 31111 1 0 32112 1 0 32113 1 0 33114 1 0 33115 1 0 34116 1 0 34117 1 0 35118 1 0 35119 1 0 36120 1 0 36121 1 0 37122 1 0 37123 1 0 38124 1 0 38125 1 0 39126 1 0 39127 1 0 40128 1 0 41129 1 0 41130 1 0 41131 1 0 42132 1 0 42133 1 0 43134 1 0 43135 1 0 43136 1 0 47137 1 0 47138 1 0 48139 1 0 48140 1 0 49141 1 0 49142 1 0 50143 1 0 50144 1 0 51145 1 0 51146 1 0 52147 1 0 52148 1 0 53149 1 0 53150 1 0 54151 1 0 54152 1 0 55153 1 0 55154 1 0 56155 1 0 56156 1 0 57157 1 0 57158 1 0 58159 1 0 58160 1 0 59161 1 0 60162 1 0 60163 1 0 60164 1 0 61165 1 0 61166 1 0 61167 1 0 M END