HMDB0097289 RDKit 3D TG(13:0/14:0/i-19:0) 149148 0 0 0 0 0 0 0 0999 V2000 3.4910 -0.9225 8.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9804 -0.5956 6.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9289 -1.2138 5.6284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 -2.7228 5.8233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9170 -3.3484 4.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9601 -4.8485 5.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8827 -5.5181 4.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4526 -5.2775 2.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4365 -5.9843 1.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0122 -5.7470 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -6.2603 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5198 -7.7575 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1095 -8.1515 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0756 -7.5103 0.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6816 -8.0867 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 -6.2859 0.2744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5220 -5.6469 1.0241 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1659 -4.4292 1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7577 -3.5901 0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3744 -2.4276 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3601 -2.1512 2.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0600 -1.4565 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7272 -1.3977 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3748 -0.9408 -1.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 -1.7083 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1024 -1.1906 -1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3429 0.2389 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 0.5570 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 2.0552 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 2.3182 1.8398 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8759 3.7719 2.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 4.6943 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 6.1155 2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 -5.3691 0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7252 -4.7726 1.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9759 -4.4807 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1883 -4.7376 -0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 -3.8791 1.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4428 -2.4885 1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9284 -2.3466 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3279 -0.9058 -0.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -0.8176 -2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2270 0.5771 -2.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 1.5499 -2.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 2.9736 -2.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3677 3.9268 -2.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6864 5.3467 -2.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5232 6.2747 -2.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 5.8681 -3.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 6.7753 -2.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 6.3394 -3.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1606 6.4549 -5.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3469 7.7512 -5.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7841 8.7340 -5.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 8.4848 -5.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 -1.8024 8.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -0.0513 8.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5778 -1.1743 7.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9573 -0.9545 6.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9600 0.5048 6.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9469 -0.8250 5.7360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5148 -0.9916 4.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9809 -3.1612 5.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3720 -2.9240 6.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9236 -2.9512 5.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6259 -3.0763 3.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 -5.2585 4.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 -5.1079 6.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9142 -5.1465 4.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8263 -6.6185 4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4248 -5.6037 2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 -4.2009 2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -5.5773 1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4447 -7.0791 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -4.6360 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7796 -6.1116 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 -5.6851 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4778 -6.0267 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 -8.2478 -0.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 -8.0576 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9494 -7.7878 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9913 -9.2529 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 -6.3256 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4990 -3.8872 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0053 -4.8224 2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1745 -1.6725 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9973 -0.4117 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5010 -0.7376 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9732 -2.4122 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3378 -0.9497 -2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 0.1598 -1.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 -1.6708 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 -2.7549 -1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -1.4255 -2.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -1.7992 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 0.9346 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 0.5126 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4142 0.3261 0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1809 0.0534 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 2.6182 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5890 2.3331 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6340 2.0336 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3686 1.6711 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 3.8790 3.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 4.0271 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1491 4.4861 1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9153 4.6387 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1785 6.4184 1.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5585 6.0607 3.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 6.8329 1.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6063 -4.8145 -0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2100 -6.3772 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 -3.9062 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9723 -4.5096 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 -1.8375 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2368 -2.1288 1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8591 -2.9440 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -2.7254 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1943 -0.5971 -0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5018 -0.2099 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7092 -1.4620 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0740 -1.2427 -2.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1304 0.8860 -1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5161 0.6409 -3.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7017 1.5989 -1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2599 1.2477 -2.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 3.2646 -2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7465 3.0105 -3.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5566 3.5850 -3.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9776 3.8433 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5047 5.6657 -1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0621 5.4579 -3.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 6.1541 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8051 7.3155 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6046 5.8044 -4.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9751 4.8349 -2.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3865 7.8373 -3.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8878 6.7107 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0151 6.7313 -3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 5.2234 -3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0423 5.8033 -5.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6985 5.8767 -5.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3640 7.5393 -6.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7767 8.2500 -5.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 9.4674 -6.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6873 9.3296 -4.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4551 7.9080 -5.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9399 9.0607 -6.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 9.3518 -4.8965 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 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 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 17 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 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 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 1 56 1 0 1 57 1 0 1 58 1 0 2 59 1 0 2 60 1 0 3 61 1 0 3 62 1 0 4 63 1 0 4 64 1 0 5 65 1 0 5 66 1 0 6 67 1 0 6 68 1 0 7 69 1 0 7 70 1 0 8 71 1 0 8 72 1 0 9 73 1 0 9 74 1 0 10 75 1 0 10 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 17 83 1 1 18 84 1 0 18 85 1 0 22 86 1 0 22 87 1 0 23 88 1 0 23 89 1 0 24 90 1 0 24 91 1 0 25 92 1 0 25 93 1 0 26 94 1 0 26 95 1 0 27 96 1 0 27 97 1 0 28 98 1 0 28 99 1 0 29100 1 0 29101 1 0 30102 1 0 30103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 33110 1 0 34111 1 0 34112 1 0 38113 1 0 38114 1 0 39115 1 0 39116 1 0 40117 1 0 40118 1 0 41119 1 0 41120 1 0 42121 1 0 42122 1 0 43123 1 0 43124 1 0 44125 1 0 44126 1 0 45127 1 0 45128 1 0 46129 1 0 46130 1 0 47131 1 0 47132 1 0 48133 1 0 48134 1 0 49135 1 0 49136 1 0 50137 1 0 50138 1 0 51139 1 0 51140 1 0 52141 1 0 52142 1 0 53143 1 0 54144 1 0 54145 1 0 54146 1 0 55147 1 0 55148 1 0 55149 1 0 M END