HMDB0071628 RDKit 3D TG(10:0/8:0/i-17:0) 116115 0 0 0 0 0 0 0 0999 V2000 0.5045 0.6556 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 0.7129 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5831 1.4652 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3194 1.5201 1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8143 2.1914 2.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5847 1.8826 3.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 0.5827 3.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9897 0.0064 4.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4115 -0.3705 4.6317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 -1.4199 3.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 -2.0355 3.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0685 -1.9569 2.6076 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6880 -3.0563 1.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0790 -3.6488 0.7654 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8226 -4.4207 1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 -3.7596 1.1886 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0093 -2.9167 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4886 -2.6378 -0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3577 -2.3236 0.7461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7765 -3.0066 2.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 -2.7651 2.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6551 -1.5121 3.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8857 -0.3746 2.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 0.7249 2.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9086 1.3305 3.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7791 2.2748 3.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4820 3.4841 2.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6332 4.6093 2.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7335 4.2447 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 5.4100 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 5.1741 -0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5066 4.8971 -1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3558 3.6991 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 4.8362 -2.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0509 -2.8544 -0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8717 -3.2024 -1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6177 -4.2469 -1.3266 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9801 -2.5309 -2.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8807 -1.5879 -3.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0954 -0.9713 -4.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -0.0521 -4.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -0.7183 -4.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 0.3435 -5.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8016 -0.2367 -5.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7620 -0.1706 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5833 0.6130 -0.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6088 1.5871 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 -0.3780 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6471 1.0512 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4466 2.4488 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2050 0.8966 -0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6275 0.4546 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 1.9625 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6717 2.2733 3.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7373 3.3213 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 2.3521 2.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6384 2.5691 4.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1488 0.6658 4.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1259 -0.2338 2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4815 -0.9854 5.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8590 0.5766 5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7244 -0.7746 5.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1020 0.5160 4.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6966 -2.6250 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -3.8662 2.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8354 -4.5111 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0133 -5.0899 1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7265 -5.2237 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -1.2497 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 -2.4782 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9999 -2.7217 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 -4.1224 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8666 -3.1904 1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 -3.5938 3.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0677 -1.1259 3.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 -1.7455 3.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9720 0.0716 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5473 -0.6801 1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5198 0.1499 3.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1079 1.3728 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5780 0.5833 4.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6313 2.0008 4.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0480 1.8416 2.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2781 2.5826 4.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1262 3.0939 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 3.8821 3.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1970 5.5423 2.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9375 4.9134 3.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2213 3.3146 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4713 4.1258 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2129 5.6447 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4812 6.3378 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7645 6.0562 -0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 4.3467 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1188 5.7824 -1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 3.2314 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 2.9091 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4437 3.9343 -1.7768 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 5.4126 -1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 5.3339 -3.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 3.7977 -2.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 -1.9872 -2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 -3.2785 -3.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9351 -2.1496 -3.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9191 -0.7327 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 -0.3981 -4.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1161 -1.7584 -5.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1579 0.5352 -5.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9105 0.7205 -4.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -1.5208 -5.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3814 -1.1815 -3.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4308 1.1405 -4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1612 0.8046 -6.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 0.5483 -5.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2533 -0.3941 -4.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8452 -1.1825 -5.9007 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 2 0 10 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 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 32 34 1 0 14 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 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 9 63 1 0 13 64 1 0 13 65 1 0 14 66 1 6 15 67 1 0 15 68 1 0 19 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 24 79 1 0 24 80 1 0 25 81 1 0 25 82 1 0 26 83 1 0 26 84 1 0 27 85 1 0 27 86 1 0 28 87 1 0 28 88 1 0 29 89 1 0 29 90 1 0 30 91 1 0 30 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 33 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 34101 1 0 38102 1 0 38103 1 0 39104 1 0 39105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 42111 1 0 43112 1 0 43113 1 0 44114 1 0 44115 1 0 44116 1 0 M END