HMDB0068475 RDKit 3D TG(i-22:0/i-12:0/21:0) 176175 0 0 0 0 0 0 0 0999 V2000 0.4886 -3.3969 -8.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 -1.9416 -8.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3865 -1.0718 -8.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1850 0.3602 -8.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0101 0.9626 -9.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1656 2.4235 -8.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 2.6086 -7.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 1.8533 -6.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 2.3185 -7.3056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 1.7230 -7.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8160 1.6419 -5.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 0.8523 -4.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3115 1.0274 -3.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2128 2.4168 -3.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0661 2.5794 -2.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6971 2.3585 -2.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 2.5417 -1.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7197 2.3632 -2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0798 1.0160 -2.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7474 -0.1151 -1.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3820 -0.0846 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2103 0.7771 -0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 -1.0731 0.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5002 -1.2278 1.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 -2.4472 2.3662 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9295 -2.3838 3.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 -1.0097 4.2067 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7535 -0.5709 5.5158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 -1.4446 6.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5701 0.8380 5.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 1.4633 5.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 0.7888 5.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 1.3772 4.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 1.2611 3.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 1.8037 2.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2719 3.2504 2.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2493 4.2202 1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1416 4.6538 2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7618 5.5770 3.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8440 6.2486 4.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0186 5.6993 5.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6262 5.2438 7.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6468 4.1722 7.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0965 3.9737 8.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1678 2.9243 8.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 3.2894 7.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4179 2.1700 8.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6946 2.4891 7.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2783 3.7957 7.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3946 2.6908 5.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0502 -3.6257 1.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -4.3884 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -3.9859 0.8282 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 -5.6606 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6707 -5.4917 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0793 -6.7193 -1.9387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 -7.2417 -1.5842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5001 -6.2129 -1.8415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -5.7596 -3.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8316 -6.8418 -4.2445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1532 -7.5315 -4.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3154 -6.5620 -4.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5916 -7.3540 -3.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4011 -5.9250 -5.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 -3.5577 -8.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0368 -4.0340 -8.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 -3.5689 -9.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6942 -1.5972 -8.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0595 -1.9157 -7.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5744 -1.1115 -9.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3391 -1.4534 -8.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1313 0.9046 -8.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1056 0.4468 -7.2869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 0.9673 -10.1651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 0.3937 -8.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9617 2.9239 -9.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8153 2.9089 -8.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5259 2.3615 -6.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5596 3.6856 -7.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 2.2480 -5.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4001 0.7845 -6.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6493 2.2478 -8.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 3.4517 -7.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8530 2.1223 -7.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0290 0.6261 -7.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 2.7530 -5.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9727 1.4453 -6.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4070 0.9302 -3.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 -0.2956 -4.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4389 0.3145 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3611 0.7160 -4.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1918 3.1950 -4.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 2.5169 -2.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 3.6660 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2064 1.9542 -1.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6210 1.4201 -3.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5734 3.1868 -3.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 3.6058 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 1.9281 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3617 2.6109 -1.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9720 3.1158 -2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 1.0162 -2.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6954 0.8459 -3.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 -1.0951 -2.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6290 -0.2275 -1.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5896 -1.3253 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2044 -0.3734 2.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 -2.2185 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0972 -2.9335 4.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 -2.6493 4.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 0.8917 6.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5470 1.3899 5.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4468 2.5521 5.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 1.3074 4.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 -0.2747 5.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9948 0.7842 6.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 0.8732 4.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1127 2.4420 4.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 0.1274 2.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8089 1.6528 2.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 1.1721 2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7233 1.5801 1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 3.3407 1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8011 3.5149 3.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7694 5.2132 1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8222 3.8854 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4540 5.2892 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5039 3.9019 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2424 6.3881 3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6290 5.0960 4.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2188 6.9763 4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 7.0729 5.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6784 4.8750 5.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7298 6.5234 6.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0993 6.1255 7.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1802 4.9286 7.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1326 3.2092 6.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 4.2951 6.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 3.6166 9.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3964 4.9413 9.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4797 2.9028 9.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8016 1.9235 8.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2242 3.3606 6.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7812 4.2516 8.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0108 1.2117 7.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6737 2.0368 9.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4642 1.7139 7.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3689 3.8414 7.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1018 3.9288 8.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8126 4.5986 7.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7616 1.8851 5.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8719 3.6716 5.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3541 2.8162 5.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5808 -6.0193 0.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8499 -6.4130 0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2697 -4.5925 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -5.2498 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3310 -7.5106 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0405 -6.4976 -3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 -7.5422 -0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6454 -8.1083 -2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 -6.6407 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 -5.3226 -1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 -4.9808 -3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5929 -5.2770 -3.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7682 -6.3921 -5.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0451 -7.6251 -4.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2905 -8.2868 -4.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1913 -7.9975 -3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2608 -5.7869 -3.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0620 -7.5737 -4.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4107 -8.3576 -3.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3511 -6.7812 -3.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1280 -6.6222 -6.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4494 -5.5852 -5.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6772 -5.0892 -5.5522 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 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 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 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 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 25 51 1 0 51 52 1 0 52 53 2 0 52 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 61 62 1 0 62 63 1 0 62 64 1 0 1 65 1 0 1 66 1 0 1 67 1 0 2 68 1 0 2 69 1 0 3 70 1 0 3 71 1 0 4 72 1 0 4 73 1 0 5 74 1 0 5 75 1 0 6 76 1 0 6 77 1 0 7 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 9 83 1 0 10 84 1 0 10 85 1 0 11 86 1 0 11 87 1 0 12 88 1 0 12 89 1 0 13 90 1 0 13 91 1 0 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 18100 1 0 18101 1 0 19102 1 0 19103 1 0 20104 1 0 20105 1 0 24106 1 0 24107 1 0 25108 1 1 26109 1 0 26110 1 0 30111 1 0 30112 1 0 31113 1 0 31114 1 0 32115 1 0 32116 1 0 33117 1 0 33118 1 0 34119 1 0 34120 1 0 35121 1 0 35122 1 0 36123 1 0 36124 1 0 37125 1 0 37126 1 0 38127 1 0 38128 1 0 39129 1 0 39130 1 0 40131 1 0 40132 1 0 41133 1 0 41134 1 0 42135 1 0 42136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 47145 1 0 47146 1 0 48147 1 0 49148 1 0 49149 1 0 49150 1 0 50151 1 0 50152 1 0 50153 1 0 54154 1 0 54155 1 0 55156 1 0 55157 1 0 56158 1 0 56159 1 0 57160 1 0 57161 1 0 58162 1 0 58163 1 0 59164 1 0 59165 1 0 60166 1 0 60167 1 0 61168 1 0 61169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END