HMDB0069548 RDKit 3D TG(i-24:0/8:0/a-25:0)[rac] 182181 0 0 0 0 0 0 0 0999 V2000 2.7920 1.5118 5.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5125 1.1021 6.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8956 -0.1331 5.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 -0.4318 6.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9956 -1.6829 6.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 -2.0562 6.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 -3.2552 6.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 -3.2017 4.7321 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0643 -2.2421 4.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 -4.2590 4.2047 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5017 -4.3162 2.8650 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0872 -5.6228 2.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -5.8399 2.3741 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -5.0072 1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1218 -3.9664 1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3064 -5.3243 2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6018 -4.1943 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3299 -2.9593 2.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3074 -1.8910 2.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 -1.4689 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -0.3457 0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6207 0.1843 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6487 1.2760 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1560 2.4493 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2333 3.5311 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 4.7326 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7184 5.8214 1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8247 5.2944 2.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8932 6.3312 2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9403 5.7864 3.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6047 4.5636 2.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6576 3.9935 3.7444 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0271 3.6199 5.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0517 3.0339 6.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5916 2.6613 7.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5259 1.6538 7.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2014 1.9347 6.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9484 0.2656 7.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 -4.2917 2.8168 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4084 -4.4078 1.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7869 -4.4292 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5694 -4.3336 2.1821 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4207 -4.5504 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5236 -4.6096 -1.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4204 -4.7778 -2.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7113 -4.8509 -3.8328 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7209 -5.9838 -3.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 -6.0985 -5.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3352 -4.9013 -5.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2047 -4.4064 -4.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 -3.1826 -5.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4692 -2.6136 -4.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -2.1815 -3.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9437 -1.1786 -3.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.0643 -4.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6866 1.0513 -4.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4543 2.3165 -4.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1708 2.0181 -6.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 3.2181 -7.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9664 4.1896 -6.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 3.6588 -6.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2123 3.1261 -8.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 2.6329 -8.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1780 3.7602 -8.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5709 1.3719 -7.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 1.3106 -6.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4602 2.0599 6.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3733 0.6836 5.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5528 2.2820 5.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7320 1.8933 6.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7016 0.9580 7.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5669 -0.9884 5.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 0.1720 4.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1009 0.4253 6.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2475 -0.5250 7.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 -1.4040 4.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -2.4901 6.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -2.2135 7.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 -1.1882 6.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 -4.1358 6.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8044 -3.4817 6.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1557 -3.4444 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4585 -5.7185 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 -6.4578 2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0952 -6.1908 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 -5.6889 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 -4.5109 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5225 -3.9546 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4656 -3.2473 3.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7099 -2.5852 2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3204 -2.2594 2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1079 -1.0233 2.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6373 -2.3295 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -1.0487 0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3661 -0.7546 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0009 0.4322 1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0335 -0.6499 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6755 0.5319 -1.1516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 1.5635 -1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5739 0.9081 -0.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2703 2.8747 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8201 2.1440 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4676 3.8237 -0.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1571 3.0898 0.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 5.1761 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 4.3958 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 6.1108 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2496 6.7004 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 4.8687 3.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3446 4.5083 1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 7.2235 2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3641 6.6390 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7194 6.5842 3.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4621 5.5977 4.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8002 3.7767 2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0290 4.7038 1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1065 3.1045 3.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4049 4.8019 3.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 2.8835 4.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6550 4.5726 5.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6402 2.2141 5.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8299 3.8463 6.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4880 2.2595 7.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3641 3.6084 7.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3746 1.5206 8.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9342 2.9912 6.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9848 1.2957 6.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4095 1.5543 7.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0201 -0.3438 7.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2474 0.3737 5.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7244 -0.1636 7.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4534 -3.3478 3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4527 -5.1857 3.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9987 -5.5239 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2049 -3.7795 -0.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8594 -3.7579 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8830 -5.5322 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1024 -5.6548 -2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1352 -3.9047 -2.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2353 -3.8727 -4.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4563 -5.0291 -4.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3072 -6.9157 -3.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9895 -5.9352 -3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8422 -6.3552 -5.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -6.9778 -5.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0377 -4.0646 -5.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8713 -5.1779 -6.6738 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 -5.1577 -4.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 -4.1395 -3.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -2.4670 -5.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2132 -3.4196 -6.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6600 -3.3838 -4.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9669 -1.7634 -5.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -1.6779 -2.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 -3.0506 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1398 -0.8678 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 -1.5425 -3.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6590 0.5093 -3.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 -0.2309 -5.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5924 0.5048 -4.4272 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9539 1.3275 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3667 2.9719 -4.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5979 2.8326 -4.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2965 1.3135 -6.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 1.4333 -6.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 3.7803 -7.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 2.8541 -8.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9745 4.9816 -7.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 4.7820 -5.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 4.5349 -6.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4579 2.9356 -5.9168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 2.2740 -8.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 3.9209 -8.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2602 2.4486 -9.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1920 4.1035 -7.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 3.4879 -8.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 4.6154 -8.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6253 1.0887 -7.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0398 0.5424 -8.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7548 2.2524 -5.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3228 0.5931 -5.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 0.8276 -5.8586 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 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 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 1 0 23 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 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 11 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 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 63 64 1 0 63 65 1 0 65 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 6 79 1 0 7 80 1 0 7 81 1 0 11 82 1 6 12 83 1 0 12 84 1 0 16 85 1 0 16 86 1 0 17 87 1 0 17 88 1 0 18 89 1 0 18 90 1 0 19 91 1 0 19 92 1 0 20 93 1 0 20 94 1 0 21 95 1 0 21 96 1 0 22 97 1 0 22 98 1 0 23 99 1 0 23100 1 0 24101 1 0 24102 1 0 25103 1 0 25104 1 0 26105 1 0 26106 1 0 27107 1 0 27108 1 0 28109 1 0 28110 1 0 29111 1 0 29112 1 0 30113 1 0 30114 1 0 31115 1 0 31116 1 0 32117 1 0 32118 1 0 33119 1 0 33120 1 0 34121 1 0 34122 1 0 35123 1 0 35124 1 0 36125 1 0 37126 1 0 37127 1 0 37128 1 0 38129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 43134 1 0 43135 1 0 44136 1 0 44137 1 0 45138 1 0 45139 1 0 46140 1 0 46141 1 0 47142 1 0 47143 1 0 48144 1 0 48145 1 0 49146 1 0 49147 1 0 50148 1 0 50149 1 0 51150 1 0 51151 1 0 52152 1 0 52153 1 0 53154 1 0 53155 1 0 54156 1 0 54157 1 0 55158 1 0 55159 1 0 56160 1 0 56161 1 0 57162 1 0 57163 1 0 58164 1 0 58165 1 0 59166 1 0 59167 1 0 60168 1 0 60169 1 0 61170 1 0 61171 1 0 62172 1 0 62173 1 0 63174 1 0 64175 1 0 64176 1 0 64177 1 0 65178 1 0 65179 1 0 66180 1 0 66181 1 0 66182 1 0 M END