HMDB0096425 RDKit 3D TG(12:0/22:0/i-21:0) 176175 0 0 0 0 0 0 0 0999 V2000 5.6349 6.9639 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3808 6.2674 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7429 6.5247 1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5195 5.8139 2.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8320 6.0832 3.9569 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6136 5.3610 5.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0311 5.5468 6.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 4.9809 6.3661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 5.0960 7.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 4.7244 7.8158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 3.4031 7.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0936 3.0618 5.9533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5580 1.6235 5.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 1.2096 4.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 2.0760 3.4277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 1.5058 2.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3056 2.2417 1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5783 3.7162 0.9982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1653 4.3840 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6495 4.1485 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2971 4.8234 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7643 4.5170 -1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6072 5.3231 -0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2067 3.3184 -1.8897 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5299 2.8995 -1.9921 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8138 2.5601 -3.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9684 1.5328 -3.8604 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6280 1.5045 -4.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9510 2.5300 -3.8135 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9128 0.2785 -4.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 0.6150 -4.6673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 -0.5676 -5.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6257 -1.7087 -4.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0436 -1.4093 -2.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -2.6441 -1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7352 -2.4523 -0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1932 -2.0669 -0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8165 -1.9381 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2557 -1.5444 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 -0.1968 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7434 1.5627 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 1.6635 0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5641 0.5463 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0586 -0.5285 0.5023 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1676 0.6404 2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 -0.4309 3.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 -1.8376 2.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 -2.0540 2.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2141 -3.4346 2.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -4.3236 1.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8166 -4.5608 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0134 -5.6699 0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2316 -5.5025 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5589 -4.2356 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 -4.1024 -3.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 -5.1786 -4.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4921 -5.0295 -5.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 -5.1730 -5.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3720 -4.9981 -6.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0940 -5.1692 -6.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8827 -5.0893 -7.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8731 -3.8394 -8.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4498 -3.4429 -9.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5265 -2.6840 -7.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 6.8664 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9294 6.4756 -1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 8.0362 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4336 6.5854 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3104 5.1669 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 7.6410 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6879 6.2125 1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5057 4.7301 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5512 6.1834 2.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9000 7.1898 4.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 5.7378 3.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6829 5.6675 4.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5533 4.2469 4.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6196 4.9889 7.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 6.6279 6.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7845 3.8636 6.1855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 5.3886 5.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1717 6.1609 8.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 4.5007 8.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9149 5.5287 7.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 4.8665 8.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6689 2.6121 7.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 3.2891 7.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2937 3.6624 5.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 3.2062 5.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 0.9184 6.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5224 1.5406 6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1529 0.1917 4.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6545 1.0823 3.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 1.9605 3.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 3.1460 3.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1687 1.5665 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8067 0.4198 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 1.8444 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7873 2.0324 1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 4.2364 1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6595 3.8521 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2657 4.0061 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0674 5.4865 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0489 4.6330 0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9498 3.1045 -0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 4.5116 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2088 5.9226 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2488 3.6441 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8562 2.1381 -3.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7419 3.4647 -4.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2874 -0.0611 -5.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0529 -0.5246 -3.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 0.9923 -3.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 1.3847 -5.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -0.3153 -5.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1494 -0.9382 -6.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 -2.0524 -4.0154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 -2.5664 -4.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0295 -0.9936 -3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 -0.6834 -2.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -3.5480 -2.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -2.8680 -1.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 -1.5969 -0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 -3.3543 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2813 -1.1550 -1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 -2.8845 -1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -1.1693 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6944 -2.9263 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9289 -2.2614 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 -1.4916 1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 0.1504 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2689 -0.1368 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7105 0.5642 0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8113 1.3137 -1.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1575 0.8114 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 1.5973 2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 0.8939 2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7120 -0.4305 3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2614 -0.1757 4.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7601 -2.2978 2.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5135 -2.4178 3.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 -1.4310 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2136 -1.6169 3.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6581 -4.0274 3.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0905 -3.4774 3.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 -5.3172 1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 -3.9761 0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4687 -4.6757 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -3.6116 0.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 -5.6118 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 -6.6572 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1369 -5.5024 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2748 -6.4024 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6405 -4.0700 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1881 -3.3792 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7370 -4.0889 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1263 -3.1260 -3.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3276 -5.1292 -4.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0189 -6.2069 -3.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8906 -5.7450 -6.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6687 -4.0182 -5.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7403 -6.2160 -4.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5280 -4.4327 -4.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 -5.6868 -7.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6154 -3.9623 -6.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2986 -6.1891 -6.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5871 -4.4802 -5.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6132 -5.9304 -8.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9854 -5.3082 -7.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5800 -4.0125 -9.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3138 -3.1193 -10.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8855 -2.5783 -8.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 -4.2566 -9.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4803 -2.9252 -6.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9813 -1.7322 -7.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5668 -2.5242 -8.1268 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 2 0 28 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 25 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 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 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 60 61 1 0 61 62 1 0 62 63 1 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 21106 1 0 21107 1 0 25108 1 1 26109 1 0 26110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 45136 1 0 45137 1 0 46138 1 0 46139 1 0 47140 1 0 47141 1 0 48142 1 0 48143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END