HMDB0095282 RDKit 3D TG(12:0/i-14:0/i-17:0) 140139 0 0 0 0 0 0 0 0999 V2000 -8.7698 2.0041 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0193 3.2994 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8182 3.3651 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0688 4.6742 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8764 4.7432 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0903 6.0228 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 5.9091 1.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0443 7.1097 1.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 7.4076 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 6.2793 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0580 6.7206 -1.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 5.8244 -1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5093 6.2174 -2.9935 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3443 4.5307 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2735 3.8039 -2.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5779 2.4214 -1.7790 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3515 1.5597 -1.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 0.2318 -1.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1959 -0.7705 -2.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6874 -0.4872 -3.1512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3358 -2.1497 -1.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -2.3654 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1973 -3.6685 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0087 -3.9650 1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2878 -2.8403 1.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4234 -3.1884 2.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8148 -2.0134 3.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 -0.8761 2.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6209 -1.2886 2.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0919 -0.2212 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 -0.0299 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 1.0220 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7025 1.1343 -2.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 2.1794 -3.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1831 2.1968 -4.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0828 3.5764 -2.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 1.8980 -2.6676 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8194 1.6792 -2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0936 1.9312 -0.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 1.1659 -2.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1276 -0.2945 -2.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3444 -0.6306 -1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5025 -2.1430 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7129 -2.5926 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8750 -4.0745 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6745 -4.8384 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8772 -6.3280 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6399 -7.0339 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 -8.5381 -0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 -9.2817 -1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -9.0080 -2.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3829 -8.9154 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2540 1.1555 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9015 1.7319 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7898 2.0438 -0.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7151 4.1375 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7222 3.3710 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1463 2.4928 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1892 3.2490 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7987 5.4743 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8895 4.8763 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2488 4.7409 2.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2182 3.8516 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 6.1948 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6917 6.8984 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 5.9123 2.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3981 4.9470 1.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2613 7.1058 2.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 7.9919 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7138 8.2840 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1151 7.7499 -0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2829 6.1612 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0501 5.3221 0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8094 7.0656 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6041 7.6903 -1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 3.6507 -3.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 4.3806 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 2.5122 -0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8683 1.5199 -2.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 2.0605 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2556 -2.8926 -2.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 -2.1747 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -2.3604 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 -1.5417 0.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 -3.7605 0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2419 -4.4820 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9107 -4.1851 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2361 -4.8830 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3541 -1.8668 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6145 -2.7251 2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -3.9811 3.6163 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 -3.6336 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 -1.6446 4.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5666 -2.3888 4.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 0.0252 3.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 -0.5973 2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5309 -2.2724 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3793 -1.3973 3.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 -0.5198 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2529 0.7493 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1030 0.1220 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -1.0159 -0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 0.7775 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6913 1.9824 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6676 1.4098 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 0.1260 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1851 1.9793 -3.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1517 2.2671 -3.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3380 1.2671 -4.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4029 3.1057 -4.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 4.3628 -3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1905 3.6446 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 3.7842 -1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 1.7560 -2.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7485 1.3995 -4.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0637 -0.6018 -3.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3214 -0.8525 -3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2507 -0.1078 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 -0.3507 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3656 -2.3952 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6099 -2.6449 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6639 -2.1264 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9296 -2.2369 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9581 -4.3119 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7791 -4.3937 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -4.5646 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4939 -4.6354 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0041 -6.5677 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7927 -6.6833 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4609 -6.7561 -1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7746 -6.7017 -0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 -8.8003 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 -8.8709 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 -10.3662 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2532 -9.9678 -3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 -8.4347 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2393 -8.4570 -2.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4429 -9.0686 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 -7.8447 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 -9.5116 -0.6085 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 2 0 12 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 2 0 19 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 33 34 1 0 34 35 1 0 34 36 1 0 16 37 1 0 37 38 1 0 38 39 2 0 38 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 49 50 1 0 50 51 1 0 50 52 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 6 65 1 0 7 66 1 0 7 67 1 0 8 68 1 0 8 69 1 0 9 70 1 0 9 71 1 0 10 72 1 0 10 73 1 0 11 74 1 0 11 75 1 0 15 76 1 0 15 77 1 0 16 78 1 1 17 79 1 0 17 80 1 0 21 81 1 0 21 82 1 0 22 83 1 0 22 84 1 0 23 85 1 0 23 86 1 0 24 87 1 0 24 88 1 0 25 89 1 0 25 90 1 0 26 91 1 0 26 92 1 0 27 93 1 0 27 94 1 0 28 95 1 0 28 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 35108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 36113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 42118 1 0 42119 1 0 43120 1 0 43121 1 0 44122 1 0 44123 1 0 45124 1 0 45125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 48130 1 0 48131 1 0 49132 1 0 49133 1 0 50134 1 0 51135 1 0 51136 1 0 51137 1 0 52138 1 0 52139 1 0 52140 1 0 M END