HMDB0072020 RDKit 3D TG(10:0/19:0/a-25:0)[rac] 173172 0 0 0 0 0 0 0 0999 V2000 -2.7845 2.6453 -6.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8433 1.8554 -7.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 0.6131 -7.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 1.0074 -5.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 -0.1759 -5.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 -1.0800 -5.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1188 -0.6823 -6.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1773 -0.2565 -5.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0050 0.9787 -4.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 2.2376 -5.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 3.4707 -4.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 3.6515 -3.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 4.8691 -2.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5110 4.9184 -1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 6.1756 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2422 6.2535 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1108 5.1064 0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2838 5.0166 1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0683 3.8531 2.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0474 3.1506 2.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 3.5762 3.6098 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9090 2.4772 4.5192 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9280 1.4808 4.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 0.3125 4.8692 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8435 -0.7076 4.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4407 -0.4710 3.2915 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0720 -1.9932 5.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 -3.0433 4.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5371 -3.2633 3.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8886 -4.2381 1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 -4.3768 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0102 -5.3263 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -5.5030 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 -4.2296 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2216 -4.5472 -2.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0496 2.9120 5.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 1.8467 6.8110 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0157 0.9271 6.9534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0082 1.0376 6.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1518 -0.1855 7.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6174 -1.4805 7.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1615 -1.5714 7.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1583 -3.0060 6.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4919 -3.3123 5.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -2.4230 4.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4766 -2.7332 4.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1926 -1.9916 3.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5094 -0.5638 3.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4826 0.4867 3.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1482 1.8662 3.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 2.1842 2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1228 2.2787 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 2.5622 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 1.5506 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8182 0.9117 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4616 -0.0654 -1.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5162 -0.8098 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4026 -1.7718 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0207 -2.9895 -2.0758 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3438 -3.0661 -3.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1480 -4.5862 -3.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1669 -2.3118 -3.7549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7662 -2.7200 -5.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1798 3.2942 -6.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 3.3154 -7.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4818 1.9746 -6.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 2.5441 -8.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3532 1.5919 -8.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3067 0.0500 -6.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -0.0228 -7.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4114 1.4931 -5.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 1.7881 -6.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 -0.8121 -4.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1244 0.1135 -4.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -1.9622 -5.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2050 -1.6367 -6.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0759 0.1103 -7.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 -1.6023 -6.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1376 -0.1255 -5.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 -1.1302 -4.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 0.9573 -3.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 1.0328 -3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0054 2.3667 -5.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2564 2.2056 -6.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 4.3723 -5.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8087 3.3219 -3.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8506 2.7721 -2.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 3.6767 -4.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9497 5.8140 -3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6128 4.8327 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 4.0584 -1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 4.8735 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 6.2484 -0.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4420 7.0950 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 7.2288 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3430 6.3123 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9242 4.1783 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2148 5.3048 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4410 5.9649 2.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2007 4.8442 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9010 1.9807 4.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7311 1.1833 3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 1.9485 4.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1904 -2.4461 5.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8894 -1.8749 5.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 -4.0005 4.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5424 -2.6425 3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2882 -2.3033 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6385 -3.6810 3.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 -3.8463 1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1174 -5.2433 2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 -3.3502 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 -4.7617 1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8968 -5.0209 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2368 -6.3177 0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1797 -6.1857 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -6.0272 -0.5742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0077 -3.4899 -0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2170 -3.7385 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4823 -3.7096 -2.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7077 -5.4884 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 -4.7357 -3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2193 3.6147 6.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0228 3.4710 6.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -0.3022 8.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6735 0.1220 8.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 -2.2527 8.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 -1.7703 6.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4386 -1.3379 8.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -0.8986 6.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2752 -3.7010 7.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 -3.1127 6.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5642 -3.1547 5.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 -4.3768 5.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5253 -2.7791 3.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -1.4322 4.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0743 -2.7340 5.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5770 -3.8497 3.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1301 -2.5769 2.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5822 -2.0691 2.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2003 -0.2689 2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1865 -0.4777 4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7785 0.4539 2.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8480 0.4235 4.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 1.7928 4.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4089 2.6360 3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3946 3.2395 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8220 1.5295 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2794 3.0005 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5867 1.2832 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0078 2.8310 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 3.5342 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 0.6767 -1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 1.9002 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6324 1.5924 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 0.2351 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5407 -0.6920 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6265 0.5690 -2.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0352 -1.2941 0.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2148 -0.0603 -0.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1079 -2.1140 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2168 -1.1895 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4537 -3.7144 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9652 -3.6533 -2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 -2.8233 -4.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8002 -4.7186 -4.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4370 -4.9434 -2.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1161 -5.0720 -3.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3808 -1.2102 -3.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2441 -2.3937 -3.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 -3.5748 -5.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1745 -1.9002 -5.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6827 -2.9683 -5.7525 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 2 0 25 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 22 36 1 0 36 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 42 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 60 62 1 0 62 63 1 0 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 2 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 22101 1 1 23102 1 0 23103 1 0 27104 1 0 27105 1 0 28106 1 0 28107 1 0 29108 1 0 29109 1 0 30110 1 0 30111 1 0 31112 1 0 31113 1 0 32114 1 0 32115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 47140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 50145 1 0 50146 1 0 51147 1 0 51148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 61166 1 0 61167 1 0 61168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END