HMDB0095227 RDKit 3D TG(i-12:0/i-14:0/8:0) 113112 0 0 0 0 0 0 0 0999 V2000 6.6045 1.9624 2.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0431 0.6193 2.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1616 -0.3386 3.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5983 -1.7168 3.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6013 -2.3154 2.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0281 -3.6906 1.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0731 -4.3195 0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8874 -3.5483 -0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7625 -3.5225 -1.4699 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 -2.8003 -0.7874 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5832 -2.0736 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2104 -1.3993 -1.8648 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3095 -0.4403 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0904 0.2402 -0.4728 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0128 1.1890 0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0548 1.4008 1.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 1.9520 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 3.2713 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7977 2.8851 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 3.9073 -2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2722 4.8795 -2.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6334 4.4282 -2.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4366 3.6760 -1.9893 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7742 4.4695 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5678 3.6447 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8527 4.5551 1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8115 2.4710 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -2.4394 -1.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2644 -2.6255 -2.5752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1532 -1.8096 -3.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2401 -3.7462 -2.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5309 -4.6335 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -4.1081 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -3.8744 0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9544 -3.1345 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7675 -3.8966 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9495 -3.1015 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8789 -2.7914 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1000 -2.0106 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0331 -1.7613 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4407 -0.9925 1.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4528 -0.7915 2.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9581 0.3737 1.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3397 1.8876 3.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7398 2.3833 2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4106 2.7268 2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0073 0.7137 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2857 0.3090 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 -0.4541 4.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9009 0.0732 4.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6361 -2.3405 3.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6059 -1.6267 2.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5945 -1.6625 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6171 -2.3412 2.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 -4.3168 2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 -3.5897 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3343 -5.3526 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0703 -4.3815 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5734 -2.7687 -2.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3285 -1.2851 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9445 -0.8565 -2.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 0.2616 -0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5741 -1.0143 0.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 1.3801 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7681 2.2347 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7230 3.8161 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0313 3.8659 0.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8265 2.3609 -1.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1281 1.9904 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 4.4294 -2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 3.3401 -3.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0656 5.5079 -3.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3433 5.6715 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 3.8387 -3.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2583 5.3365 -3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 3.5081 -2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 2.6744 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5056 5.2649 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9369 4.9284 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5426 3.3217 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 5.4206 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 4.9671 1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2788 4.0043 2.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 2.0101 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9295 2.8109 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5719 1.6835 0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7460 -3.3463 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4040 -4.3669 -3.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 -5.1511 -1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1696 -5.5276 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1181 -4.7985 0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 -3.1368 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 -4.8885 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4794 -3.3172 1.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 -2.8317 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5856 -2.1650 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2698 -4.4615 -1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 -4.7437 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 -3.7001 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 -2.1995 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 -2.1619 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1950 -3.7295 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6632 -2.5979 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8131 -1.0359 -1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8996 -1.1854 0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5007 -2.7157 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5800 -1.5219 2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1929 0.1117 3.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4925 -0.7537 2.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4110 -1.6502 3.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5387 0.9355 2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7837 0.9455 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1310 0.2271 0.4720 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 2 0 8 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 2 0 15 17 1 0 17 18 1 0 18 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 25 27 1 0 12 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 41 43 1 0 1 44 1 0 1 45 1 0 1 46 1 0 2 47 1 0 2 48 1 0 3 49 1 0 3 50 1 0 4 51 1 0 4 52 1 0 5 53 1 0 5 54 1 0 6 55 1 0 6 56 1 0 7 57 1 0 7 58 1 0 11 59 1 0 11 60 1 0 12 61 1 6 13 62 1 0 13 63 1 0 17 64 1 0 17 65 1 0 18 66 1 0 18 67 1 0 19 68 1 0 19 69 1 0 20 70 1 0 20 71 1 0 21 72 1 0 21 73 1 0 22 74 1 0 22 75 1 0 23 76 1 0 23 77 1 0 24 78 1 0 24 79 1 0 25 80 1 0 26 81 1 0 26 82 1 0 26 83 1 0 27 84 1 0 27 85 1 0 27 86 1 0 31 87 1 0 31 88 1 0 32 89 1 0 32 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 35 95 1 0 35 96 1 0 36 97 1 0 36 98 1 0 37 99 1 0 37100 1 0 38101 1 0 38102 1 0 39103 1 0 39104 1 0 40105 1 0 40106 1 0 41107 1 0 42108 1 0 42109 1 0 42110 1 0 43111 1 0 43112 1 0 43113 1 0 M END