HMDB0093685 RDKit 3D DG(i-16:0/0:0/a-21:0) 123122 0 0 0 0 0 0 0 0999 V2000 14.2190 4.2989 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7748 3.7948 1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6189 2.7671 0.7811 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5937 3.6698 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2279 1.7610 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6051 0.5435 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3499 0.3888 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0724 0.7136 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9574 0.3311 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6083 0.6505 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 0.2304 -1.9658 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1177 0.5108 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8691 -0.1588 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 -0.0296 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3634 -0.5933 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4944 -2.0746 -0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.8349 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8808 -4.2986 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7859 -5.1545 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6174 -5.2416 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 -3.9889 1.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5940 -3.4114 0.2996 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2617 -3.4606 2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -2.3752 3.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3604 -2.4687 3.0570 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5894 -3.7204 3.7707 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1585 -2.4646 1.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3207 -1.4038 1.0368 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6288 -0.5352 0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 -0.5696 0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2863 0.5482 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8088 0.3141 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5783 1.3003 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0343 1.2732 -0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8093 0.0884 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6630 -1.1738 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6318 -2.2107 -0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9985 -2.1892 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9009 -1.0680 -0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7352 0.0849 0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8427 1.0785 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7726 2.3090 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9558 3.1892 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0221 4.4689 1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8255 3.4392 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0530 3.6408 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4219 4.2907 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6173 5.3569 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5398 3.2453 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3062 4.5980 1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2306 2.3891 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8855 4.7431 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4045 3.3021 -0.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6337 3.6180 0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2529 1.4512 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5819 2.3151 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4018 0.0302 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6264 -0.2613 0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2447 -0.7103 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3654 0.9080 -2.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9287 0.0526 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8201 1.6976 -0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 -0.7180 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0534 0.9232 -2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 0.2996 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5727 1.7777 -0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5864 0.7194 -2.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 -0.8648 -2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4530 0.0570 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9785 1.6199 -1.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6221 0.2654 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1920 -1.2427 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 1.0592 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5804 -0.4538 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 -0.0903 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4765 -0.4320 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 -2.4308 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3097 -2.2288 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6886 -2.4745 1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 -2.5957 1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 -4.5688 0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2489 -4.6474 1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1549 -6.2150 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3597 -4.7901 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8901 -5.7099 2.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 -5.9408 0.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 -1.3878 2.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5703 -2.3573 4.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 -1.7290 3.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 -4.3909 3.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0354 -3.3943 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2548 -2.6958 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0463 1.5463 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 0.4300 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8971 -0.7345 -0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 0.3065 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2398 2.3712 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2689 1.2768 -2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 2.2121 -1.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2383 1.4604 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4218 -0.2614 -2.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8293 0.3787 -1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6699 -1.6431 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8513 -0.9427 0.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1719 -3.2477 -0.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5669 -2.2397 -2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0474 -2.5722 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5254 -3.1181 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9628 -0.6241 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9692 -1.4556 -0.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0003 -0.3008 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7689 0.5002 0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7988 0.5496 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7362 1.3426 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7764 2.1080 1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8624 2.8809 0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8651 2.5557 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9753 4.4788 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1703 4.5445 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0538 5.3133 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3459 4.3810 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2496 2.6118 -1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7293 3.5333 -1.2506 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 3 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 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 42 43 1 0 43 44 1 0 43 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 12 70 1 0 13 71 1 0 13 72 1 0 14 73 1 0 14 74 1 0 15 75 1 0 15 76 1 0 16 77 1 0 16 78 1 0 17 79 1 0 17 80 1 0 18 81 1 0 18 82 1 0 19 83 1 0 19 84 1 0 20 85 1 0 20 86 1 0 24 87 1 0 24 88 1 0 25 89 1 1 26 90 1 0 27 91 1 0 27 92 1 0 31 93 1 0 31 94 1 0 32 95 1 0 32 96 1 0 33 97 1 0 33 98 1 0 34 99 1 0 34100 1 0 35101 1 0 35102 1 0 36103 1 0 36104 1 0 37105 1 0 37106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 43117 1 0 44118 1 0 44119 1 0 44120 1 0 45121 1 0 45122 1 0 45123 1 0 M END