HMDB0069989 RDKit 3D TG(i-24:0/14:0/a-17:0)[rac] 176175 0 0 0 0 0 0 0 0999 V2000 3.8632 2.3624 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3677 2.2549 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 0.7810 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6142 0.5505 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -0.8871 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6412 -1.7852 0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3097 -3.2083 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -4.1855 1.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 -3.8622 2.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0078 -4.8398 3.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6890 -4.7163 5.2335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -4.8519 5.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 -3.9035 4.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -2.4971 5.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 -1.9247 5.8962 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 -1.6855 4.6668 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6382 -0.3633 5.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3906 -0.1367 5.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8041 -0.4502 5.1272 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -0.2424 5.7506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 0.2149 6.9302 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3429 -0.5113 5.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 -1.3290 3.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7617 -1.4234 3.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9285 -2.2329 2.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3792 -2.2257 1.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6955 -2.9828 0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 -2.4859 -0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1816 -1.0024 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4263 -0.5229 -2.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8495 -1.2043 -3.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2720 -0.9175 -3.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 -1.5032 -5.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8950 -2.9411 -5.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7596 -3.8609 -5.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 -3.5797 -6.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5098 -4.6661 -5.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 -4.3641 -6.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2727 -5.4756 -6.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 -5.6389 -5.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0398 -4.5452 -4.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 -4.1644 -5.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 -3.0180 -4.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -3.7346 -6.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 0.5036 3.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5693 1.8515 4.0281 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 2.6722 4.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1701 2.1703 5.5893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9101 4.1519 4.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 4.4433 3.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3278 5.7842 3.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0934 6.9766 3.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 6.9968 2.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 6.0989 2.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 6.6043 3.0805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2490 5.7182 3.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8901 5.6577 1.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1361 4.7805 1.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8162 4.6665 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9428 4.0616 -0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6970 3.9739 -1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1253 5.3229 -2.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7560 3.3310 -2.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4046 3.1857 -4.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4333 2.0430 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1065 3.4287 0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 1.7673 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 2.8818 -0.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8626 2.5708 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3542 0.2317 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6562 0.4421 -0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2835 1.1935 -0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 0.8812 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 -1.2725 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7946 -1.0416 -0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7578 -1.7431 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1264 -1.4387 1.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8510 -3.5679 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -3.3135 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2929 -5.2106 1.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 -4.2015 1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1291 -2.8618 3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3106 -3.8428 2.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -4.9354 4.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2281 -5.9063 3.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1896 -5.4912 5.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3221 -3.7434 5.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4473 -4.9052 6.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 -5.8934 4.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1971 -4.0432 3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 -4.1497 5.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 -0.0698 5.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3076 0.9414 6.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4358 -0.6800 6.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -1.0696 5.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9297 0.4151 4.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0387 -2.4014 4.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6198 -1.0015 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3811 -1.7743 4.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0847 -0.3681 3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 -3.2879 2.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -1.9410 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7836 -1.1946 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9648 -2.7037 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4815 -4.0775 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7733 -2.9116 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3124 -3.0401 -1.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8470 -2.7062 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 -0.4847 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2692 -0.8089 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 -0.8323 -2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4362 0.5575 -2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -2.2408 -3.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2208 -0.6868 -4.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3517 0.2178 -3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9308 -1.1491 -2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8086 -1.0582 -5.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1800 -1.0200 -5.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3459 -3.0914 -6.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7073 -3.3353 -4.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4760 -4.1852 -4.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1577 -4.8667 -5.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8798 -3.6456 -7.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0997 -2.6121 -5.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2303 -4.7470 -4.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8752 -5.6556 -6.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 -4.3565 -7.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -3.3950 -6.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -5.4250 -7.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -6.4656 -6.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 -5.9353 -4.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1559 -6.6014 -5.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -4.7261 -3.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6996 -3.6231 -4.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9491 -5.0829 -4.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9113 -3.3496 -3.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2513 -2.9279 -3.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8601 -2.0994 -4.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6801 -4.5388 -7.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5794 -3.2907 -6.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1800 -2.9588 -6.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7801 0.2631 3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0434 0.1428 3.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6441 4.4217 5.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8405 4.6589 4.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 3.9268 2.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0602 3.8205 4.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3057 6.0914 4.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 5.6900 3.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 7.9025 3.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7652 7.2936 4.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 6.7055 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0976 8.0476 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4215 6.1548 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 5.0859 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3550 7.6075 2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 6.7738 4.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9557 6.1039 3.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9662 4.6772 3.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1970 5.2734 0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1743 6.6851 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8232 5.2723 2.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8821 3.7820 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6798 3.9634 0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2331 5.6418 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0335 4.6627 -0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7096 3.0188 -0.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5598 3.2698 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3959 6.0799 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0665 5.3200 -3.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1579 5.5931 -2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8222 3.9533 -3.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4372 2.3218 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3577 2.1277 -4.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9130 3.8027 -5.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4880 3.4409 -4.2600 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 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 42 44 1 0 17 45 1 0 45 46 1 0 46 47 1 0 47 48 2 0 47 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 61 63 1 0 63 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 17 92 1 1 18 93 1 0 18 94 1 0 22 95 1 0 22 96 1 0 23 97 1 0 23 98 1 0 24 99 1 0 24100 1 0 25101 1 0 25102 1 0 26103 1 0 26104 1 0 27105 1 0 27106 1 0 28107 1 0 28108 1 0 29109 1 0 29110 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 43136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 49144 1 0 49145 1 0 50146 1 0 50147 1 0 51148 1 0 51149 1 0 52150 1 0 52151 1 0 53152 1 0 53153 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 62169 1 0 62170 1 0 62171 1 0 63172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 M END