HMDB0069499 RDKit 3D TG(i-24:0/i-13:0/19:0) 179178 0 0 0 0 0 0 0 0999 V2000 1.4775 7.1483 -3.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 8.4843 -4.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3540 9.3277 -5.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 8.8131 -6.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5326 7.5625 -6.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9487 7.6518 -6.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5874 6.3139 -6.7856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0883 5.2726 -5.8447 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 3.8829 -6.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1587 2.9872 -5.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5695 1.5465 -5.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0618 1.4173 -5.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 0.0013 -5.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -0.7871 -3.9795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1275 -0.9047 -3.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4036 -1.8874 -2.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 -1.9903 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5273 -2.9648 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 -3.0617 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5931 -2.3547 0.7464 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4780 -3.9076 1.9558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3939 -4.1741 2.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7346 -4.7231 2.7073 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7874 -3.7863 2.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 -2.5455 2.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -2.3211 4.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 -3.2867 4.8968 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2763 -0.9330 4.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7149 -0.5981 4.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1743 0.7435 5.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6712 0.7449 4.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 1.9706 5.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9902 3.2124 4.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9900 2.8921 2.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7369 4.0749 2.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5964 3.6644 0.5303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2746 2.9301 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9359 2.3604 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5374 1.7176 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 2.7216 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 2.1586 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 3.3759 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2071 3.0603 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 2.1816 1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8575 1.9431 1.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6058 1.2651 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0431 1.1172 1.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9335 0.4627 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3279 0.3741 0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1001 1.3142 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 -5.9483 1.9713 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -7.1554 2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4586 -7.1094 3.7488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -8.4457 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 -9.4770 2.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1096 -9.3181 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0096 -8.2607 2.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2888 -8.2929 3.5705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3109 -7.2677 3.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 -7.5263 3.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6604 -6.5094 3.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3169 -5.1021 3.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3953 -4.1329 3.9142 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9727 -2.7401 3.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7267 -4.4290 3.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 6.2974 -4.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4091 7.0411 -4.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 6.9292 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1398 8.2737 -4.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2525 9.0434 -3.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8199 10.3568 -5.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2983 9.5077 -4.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3432 8.6428 -6.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8745 9.6217 -7.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9824 6.6957 -6.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 7.4202 -7.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2139 7.9663 -5.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 8.4258 -7.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6906 6.4581 -6.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 5.9925 -7.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 5.5741 -4.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0018 5.1531 -5.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 3.5410 -7.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8042 3.9656 -6.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4466 3.3911 -4.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0385 3.0248 -5.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 0.8983 -4.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1996 1.2450 -6.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 1.9352 -4.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 2.0125 -6.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5911 0.0285 -5.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 -0.4785 -6.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -0.4153 -3.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7805 -1.8378 -4.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 0.0688 -2.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3322 -1.3124 -3.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2524 -1.5447 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5850 -2.8946 -2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8638 -1.0081 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3668 -2.4176 -1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 -2.5723 0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7748 -3.9356 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -3.2468 3.6645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1513 -4.8701 3.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1483 -5.0514 3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8135 -3.7322 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8275 -4.2718 2.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9748 -1.0228 5.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5780 -0.2390 4.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0445 -0.7774 3.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2584 -1.3816 5.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 0.7583 6.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 1.5964 4.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1137 -0.0775 5.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8775 0.3972 3.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2286 2.2345 6.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5139 1.8246 5.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7741 3.9668 4.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 3.5518 4.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4258 2.0018 2.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 2.5975 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4564 4.8894 2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7257 4.4862 2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6231 4.5806 -0.0549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4552 2.9802 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 3.7837 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1373 2.2108 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9867 3.0783 -1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6292 1.5030 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3633 1.1606 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6466 0.9436 0.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4457 3.5453 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 3.2079 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0048 1.3618 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 1.7355 -1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2755 3.9975 -0.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6709 3.9633 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5767 2.5221 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7944 3.9961 0.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0004 2.8049 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8489 1.2255 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 2.9539 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9299 1.3868 2.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5893 1.9676 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1497 0.3049 0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0274 0.5208 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4162 2.1472 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 -0.5371 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7437 1.4007 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9896 -0.2865 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3129 -0.0116 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9136 0.8974 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1919 1.2763 -1.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3028 2.3860 -0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4316 -8.3219 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2843 -8.8713 2.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -9.7228 3.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 -10.4985 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -10.2958 1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0945 -9.2054 0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9813 -8.3870 1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -7.2264 1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3662 -8.1901 4.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 -9.2893 3.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4499 -7.2271 5.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 -6.2531 3.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 -7.6005 2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9982 -8.5378 3.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6852 -6.7606 3.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 -6.5496 4.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3647 -4.7440 3.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3138 -4.9765 2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4761 -4.1930 5.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 -2.6573 3.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2335 -2.0053 4.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 -2.4414 2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3396 -5.1300 3.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3024 -3.4616 3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5360 -4.8070 2.2449 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 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 2 0 26 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 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 23 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 63 64 1 0 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 14 93 1 0 14 94 1 0 15 95 1 0 15 96 1 0 16 97 1 0 16 98 1 0 17 99 1 0 17100 1 0 18101 1 0 18102 1 0 22103 1 0 22104 1 0 23105 1 1 24106 1 0 24107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 43139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 46144 1 0 46145 1 0 47146 1 0 47147 1 0 48148 1 0 49149 1 0 49150 1 0 49151 1 0 50152 1 0 50153 1 0 50154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END