HMDB0094033 RDKit 3D DG(19:0/15:0/0:0) 114113 0 0 0 0 0 0 0 0999 V2000 12.9098 -2.3099 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1710 -3.6257 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3538 -4.0253 -1.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2769 -3.2630 -2.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0306 -2.8772 -1.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8314 -1.9314 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3858 -2.0729 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9574 -1.0913 1.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2986 0.3146 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9124 1.2449 0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4094 1.3635 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7013 1.7964 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 1.9122 1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8919 2.9219 0.5096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4755 3.0919 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 3.5382 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 2.6977 2.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7021 1.3092 2.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 1.4257 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1266 0.4318 0.7431 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 2.6161 1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 2.9283 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 2.6386 -0.8821 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2599 3.2400 -1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3523 4.6078 -1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6395 3.0101 -1.5225 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 2.1936 -2.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 1.0131 -2.3490 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6968 2.7829 -2.8637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7094 1.8526 -3.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5198 1.0170 -2.4378 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9155 0.0425 -1.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7881 -0.7663 -0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7713 -1.7183 -1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9202 -1.3099 -1.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7793 -0.3063 -1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3197 -0.8728 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1729 -2.0831 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6755 -2.5988 1.1844 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5008 -1.6184 1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9075 -2.3113 3.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7015 -3.5294 2.8951 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1128 -1.8885 0.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2169 -1.5698 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8658 -2.4230 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0539 -4.3830 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7411 -3.6728 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9110 -5.0679 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0901 -4.3809 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9720 -3.8767 -3.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7232 -2.3449 -2.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4854 -3.8710 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2482 -2.5977 -2.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0893 -0.8884 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6788 -1.7699 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2684 -3.1020 1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5168 -1.8396 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3696 -1.4893 2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8411 -1.2779 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4473 0.3704 1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9493 0.7713 2.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1774 2.2925 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4148 1.1162 -0.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3072 2.1639 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9574 0.4566 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 0.9825 2.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0900 2.7135 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8388 0.9031 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 2.1837 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 2.5877 -0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3785 3.9205 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1208 2.1270 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4650 3.8285 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 3.8133 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 4.5953 1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8221 2.7811 3.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2092 3.1944 2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4783 0.7968 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 0.8264 3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 2.4241 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 4.0540 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3443 1.5291 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3556 2.9439 -2.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6811 2.8050 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 4.8389 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1190 3.6009 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 3.4064 -3.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2899 1.1524 -4.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4658 2.4408 -3.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1719 1.7117 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2950 0.5383 -3.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1718 0.5476 -0.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2365 -0.6420 -2.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1333 -1.3356 0.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3013 -0.0288 0.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2701 -2.6392 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2397 -2.2045 -0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5570 -2.2573 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6993 -1.0183 -2.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5711 0.1242 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1050 0.5476 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5352 -1.0074 0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9973 -0.0713 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6120 -2.9484 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9797 -1.8608 -0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7928 -2.9047 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2899 -3.5040 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9609 -0.6921 2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4076 -1.3616 1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4115 -1.6123 3.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9364 -2.6626 3.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0293 -4.4123 2.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1206 -3.3976 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5276 -3.7650 3.6144 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 23 26 1 0 26 27 1 0 27 28 2 0 27 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 41 42 1 0 1 43 1 0 1 44 1 0 1 45 1 0 2 46 1 0 2 47 1 0 3 48 1 0 3 49 1 0 4 50 1 0 4 51 1 0 5 52 1 0 5 53 1 0 6 54 1 0 6 55 1 0 7 56 1 0 7 57 1 0 8 58 1 0 8 59 1 0 9 60 1 0 9 61 1 0 10 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 12 67 1 0 13 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 22 80 1 0 22 81 1 0 23 82 1 1 24 83 1 0 24 84 1 0 25 85 1 0 29 86 1 0 29 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 42114 1 0 M END