HMDB0071195 RDKit 3D TG(10:0/i-17:0/17:0) 143142 0 0 0 0 0 0 0 0999 V2000 3.9116 -3.7687 2.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 -4.0027 3.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8541 -3.1341 4.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8404 -3.2885 5.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 -2.9184 6.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1907 -1.4643 6.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 -1.0970 6.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 0.3180 6.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4479 1.3321 7.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8850 2.7124 6.9669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7746 3.8120 7.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1510 3.8128 6.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 3.9782 5.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4775 3.9760 4.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4761 4.1546 3.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7272 3.0516 2.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7252 3.2601 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2721 4.2287 0.5033 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0679 2.3071 0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9954 2.4107 -1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2313 1.2518 -1.7030 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1740 1.5099 -3.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5879 2.8032 -3.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3448 3.3054 -4.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6556 2.5673 -5.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 4.6196 -4.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 4.8077 -4.4689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6364 3.8299 -5.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7593 3.8444 -6.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7761 2.8548 -6.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 1.4395 -6.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 0.5052 -7.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1576 -0.8933 -6.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8092 -1.2887 -7.2648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 1.2462 -1.1317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 0.1260 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3034 -0.8341 -0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 0.0633 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0663 -1.2647 0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 -1.3567 1.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 -2.5753 2.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7437 -3.9006 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6118 -4.2799 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 -3.5958 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5062 -4.2633 -1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9204 -4.2001 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4503 -2.7992 -1.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3940 -1.9957 -2.4185 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9587 -0.6099 -2.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9197 0.2123 -3.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4675 1.5975 -3.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4403 2.4446 -4.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9041 1.4741 -2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 -4.4425 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7888 -2.7227 2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 -4.0842 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0063 -5.0730 3.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -3.7777 4.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8727 -3.4516 4.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7266 -2.0809 4.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6569 -2.6606 6.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1015 -4.3320 6.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 -3.5946 6.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5861 -3.1127 7.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9747 -0.8300 6.7305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1492 -1.3456 5.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8757 -1.3621 8.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -1.7419 6.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5047 0.4935 7.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 0.4895 5.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4628 1.2023 6.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 1.2414 8.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9342 2.7823 7.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6121 2.8132 5.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 4.7614 7.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 3.6820 8.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6904 2.9175 7.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 4.7024 7.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4250 3.2389 4.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 4.9894 5.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1153 4.7298 5.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9342 2.9586 4.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1726 5.1543 2.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 4.0522 2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6760 3.0865 2.8593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1252 2.0498 2.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5168 3.3736 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0493 2.4571 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7914 0.3316 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6927 0.7191 -3.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2222 1.6005 -3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8021 4.8576 -6.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3982 5.3764 -4.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 4.8577 -3.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 5.8274 -4.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6402 4.1667 -4.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4922 2.8144 -4.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 4.8476 -6.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 3.5774 -6.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8879 2.9520 -8.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 3.1102 -6.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 1.1105 -7.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 1.2722 -5.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5356 0.7801 -6.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5538 0.5069 -8.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1033 -0.9718 -5.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9054 -1.6288 -7.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5630 -0.7125 -8.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8004 -2.3553 -7.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0032 -1.0710 -6.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 0.9304 0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5863 0.0868 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1770 -2.0467 0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 -1.3092 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1839 -1.0492 0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4279 -0.4718 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0719 -2.6136 3.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 -2.4545 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6777 -4.3170 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0773 -4.6195 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7127 -4.2522 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4717 -5.4006 0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 -2.5592 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5338 -3.6647 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 -5.3184 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 -3.7674 -2.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5309 -4.6336 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 -4.7826 -0.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5511 -2.9238 -0.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 -2.2771 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0660 -2.4885 -3.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3951 -1.9429 -2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0032 -0.7549 -1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4022 -0.1283 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5277 -0.3187 -4.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 0.2900 -3.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 2.1130 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4488 2.3706 -4.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1297 3.4774 -4.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7273 1.9931 -5.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4458 0.7329 -3.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9576 1.2003 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4404 2.4501 -2.7039 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 2 0 17 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 2 0 24 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 21 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 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 51 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 6 66 1 0 7 67 1 0 7 68 1 0 8 69 1 0 8 70 1 0 9 71 1 0 9 72 1 0 10 73 1 0 10 74 1 0 11 75 1 0 11 76 1 0 12 77 1 0 12 78 1 0 13 79 1 0 13 80 1 0 14 81 1 0 14 82 1 0 15 83 1 0 15 84 1 0 16 85 1 0 16 86 1 0 20 87 1 0 20 88 1 0 21 89 1 6 22 90 1 0 22 91 1 0 26 92 1 0 26 93 1 0 27 94 1 0 27 95 1 0 28 96 1 0 28 97 1 0 29 98 1 0 29 99 1 0 30100 1 0 30101 1 0 31102 1 0 31103 1 0 32104 1 0 32105 1 0 33106 1 0 33107 1 0 34108 1 0 34109 1 0 34110 1 0 38111 1 0 38112 1 0 39113 1 0 39114 1 0 40115 1 0 40116 1 0 41117 1 0 41118 1 0 42119 1 0 42120 1 0 43121 1 0 43122 1 0 44123 1 0 44124 1 0 45125 1 0 45126 1 0 46127 1 0 46128 1 0 47129 1 0 47130 1 0 48131 1 0 48132 1 0 49133 1 0 49134 1 0 50135 1 0 50136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 53141 1 0 53142 1 0 53143 1 0 M END