HMDB0096027 RDKit 3D TG(12:0/19:0/22:0) 170169 0 0 0 0 0 0 0 0999 V2000 3.7960 -2.0666 -3.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2714 -2.1251 -3.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0481 -0.9011 -3.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7307 0.3013 -3.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 0.8528 -3.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1812 2.1400 -2.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5011 1.8684 -0.8303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 3.1164 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6229 2.8943 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 1.8222 2.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1598 1.6699 3.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5827 1.2964 3.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8296 1.1748 5.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9801 0.1269 5.9535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2787 -1.2288 5.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -2.2760 5.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7208 -3.6124 5.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8704 -4.7278 5.9277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4057 -4.4885 5.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -5.5856 6.1815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 -5.2762 5.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 -5.2419 4.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7191 -5.6234 3.5410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3305 -4.7693 3.8418 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5015 -4.7508 2.4283 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -4.1233 2.1895 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8914 -4.9646 2.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 -4.6825 2.8944 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1212 -4.5316 1.8807 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6071 -4.6387 0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5193 -4.2884 2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1515 -3.0181 2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9170 -1.7947 1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 -1.0695 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6182 -0.5647 3.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5814 0.3653 3.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1484 0.0799 3.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -1.0156 4.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 -1.1425 4.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 0.1108 5.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0525 -0.1971 4.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1141 -4.0920 0.7949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -2.8859 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8541 -1.8665 0.7441 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2739 -2.8794 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 -1.4923 -1.9054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5043 -1.1395 -1.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2013 0.2332 -2.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0578 1.2965 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 2.7131 -2.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 3.0590 -1.7497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2676 4.3325 -2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2528 5.6215 -1.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 6.1551 -2.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 6.3704 -3.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 7.3381 -4.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 7.5593 -5.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1903 8.1262 -5.9564 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 8.3493 -7.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6723 8.9173 -7.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9169 9.1965 -9.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8088 7.9634 -10.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -3.0181 -4.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 -2.1179 -2.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4629 -1.2576 -4.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4631 -2.4123 -2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 -3.0089 -4.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1601 -1.1299 -3.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9303 -0.6963 -4.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4864 1.0992 -3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9957 0.0793 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6186 0.1478 -2.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 1.0145 -4.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1156 2.4273 -2.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 2.9325 -2.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5671 1.5497 -0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8414 1.0607 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2284 3.4187 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9486 3.9001 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 2.6115 1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4639 3.8237 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9234 0.8873 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 2.1324 2.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4554 0.9384 4.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9599 2.6423 4.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2372 2.1550 3.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9260 0.4310 3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9016 1.0326 5.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 2.1771 5.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9241 0.4072 5.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.0319 7.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 -1.2304 4.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 -1.4863 5.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -2.0061 5.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6471 -2.3269 7.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7801 -3.8371 5.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 -3.5705 4.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0231 -4.7958 7.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1686 -5.6943 5.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 -3.5277 6.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2973 -4.4156 4.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 -6.5233 5.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 -5.6894 7.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -6.1498 6.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2945 -4.3980 6.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5645 -5.7796 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7542 -4.1594 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8379 -3.1179 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7590 -6.0733 2.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5915 -5.0407 4.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0489 -4.6228 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9142 -5.0456 2.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2844 -3.2155 2.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0276 -2.8321 3.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7855 -1.0598 1.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9280 -2.0638 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5658 -0.2368 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7920 -1.7897 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5604 -1.4908 3.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6232 -0.1044 3.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7017 1.3696 3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8447 0.6954 4.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5455 1.0080 3.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8544 -0.2024 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9524 -0.7904 5.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -1.9960 4.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8644 -2.0026 5.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8099 -1.2366 3.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 0.2547 6.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6560 0.9850 4.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5508 0.8026 5.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3039 -0.8496 5.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2071 -0.7283 4.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3508 -3.0408 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7098 -3.6531 -1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5625 -0.7473 -1.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 -1.4124 -2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -1.8444 -2.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 -1.1475 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1080 0.3542 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 0.1243 -3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0496 1.2552 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 1.1061 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8696 2.6389 -3.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5475 3.3176 -1.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 2.8464 -0.6282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3579 2.2493 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3335 4.2857 -1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5160 4.3791 -3.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2142 5.6961 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5430 6.3904 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 5.6017 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 7.1943 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 6.8338 -3.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 5.4094 -4.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8549 8.3581 -3.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3440 7.0775 -3.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 8.2127 -5.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 6.5910 -6.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3804 9.1092 -5.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9823 7.3760 -5.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 7.4418 -8.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5689 9.1513 -7.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4304 8.1550 -7.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8712 9.8254 -7.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9451 9.5926 -9.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 10.0069 -9.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 7.0449 -9.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 7.9332 -10.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4100 8.0367 -10.9671 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 1 0 22 23 2 0 22 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 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 26 42 1 0 42 43 1 0 43 44 2 0 43 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 52 53 1 0 53 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 1 63 1 0 1 64 1 0 1 65 1 0 2 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 4 70 1 0 4 71 1 0 5 72 1 0 5 73 1 0 6 74 1 0 6 75 1 0 7 76 1 0 7 77 1 0 8 78 1 0 8 79 1 0 9 80 1 0 9 81 1 0 10 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 12 87 1 0 13 88 1 0 13 89 1 0 14 90 1 0 14 91 1 0 15 92 1 0 15 93 1 0 16 94 1 0 16 95 1 0 17 96 1 0 17 97 1 0 18 98 1 0 18 99 1 0 19100 1 0 19101 1 0 20102 1 0 20103 1 0 21104 1 0 21105 1 0 25106 1 0 25107 1 0 26108 1 1 27109 1 0 27110 1 0 31111 1 0 31112 1 0 32113 1 0 32114 1 0 33115 1 0 33116 1 0 34117 1 0 34118 1 0 35119 1 0 35120 1 0 36121 1 0 36122 1 0 37123 1 0 37124 1 0 38125 1 0 38126 1 0 39127 1 0 39128 1 0 40129 1 0 40130 1 0 41131 1 0 41132 1 0 41133 1 0 45134 1 0 45135 1 0 46136 1 0 46137 1 0 47138 1 0 47139 1 0 48140 1 0 48141 1 0 49142 1 0 49143 1 0 50144 1 0 50145 1 0 51146 1 0 51147 1 0 52148 1 0 52149 1 0 53150 1 0 53151 1 0 54152 1 0 54153 1 0 55154 1 0 55155 1 0 56156 1 0 56157 1 0 57158 1 0 57159 1 0 58160 1 0 58161 1 0 59162 1 0 59163 1 0 60164 1 0 60165 1 0 61166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 M END