HMDB0069893 RDKit 3D TG(i-24:0/i-13:0/i-17:0) 173172 0 0 0 0 0 0 0 0999 V2000 4.7329 -0.0699 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5785 -0.7980 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9126 -1.1605 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -2.0994 -1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5382 -1.7821 -2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7763 -3.0296 -2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5604 -3.7623 -3.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7971 -4.9759 -4.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -5.6789 -5.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9660 -4.7419 -6.3378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7582 -4.3373 -7.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2729 -3.2421 -8.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 -2.7250 -9.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 -2.2542 -9.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6034 -1.2656 -8.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 0.0233 -7.9205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 1.0024 -7.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0376 0.4725 -5.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7777 1.5931 -5.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 1.2105 -3.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1959 2.5126 -3.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2165 2.4488 -2.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8107 1.6839 -1.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8661 1.7507 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 2.7980 -0.2141 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1674 0.8196 0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2411 1.1470 1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7062 0.1717 2.6736 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6526 -0.9053 2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8778 -1.9117 1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3999 -3.0750 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5912 -3.3774 0.9972 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 -4.1006 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 -3.3313 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9683 -4.1053 -0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8719 -3.0992 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5518 -2.1622 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 -1.2429 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -0.1599 0.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 0.6749 0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 1.8526 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 2.8513 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 4.0529 2.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 3.8763 3.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 3.2690 4.4987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1110 4.0718 4.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9878 3.3440 5.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8189 5.4469 5.1714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 -0.4073 3.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 -0.2115 4.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4673 0.6915 5.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8298 -0.9470 5.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -0.2870 7.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -1.2781 7.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5354 -1.8651 7.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 -0.9956 7.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7027 -1.9432 6.5948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -1.3449 6.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9688 -0.2984 5.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 0.2013 4.8175 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 0.8027 5.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4763 1.2775 5.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 2.0166 6.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3966 0.5615 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9725 0.5695 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2164 -0.8126 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7531 -0.1850 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8700 -2.0869 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7075 -1.2641 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2284 -0.3152 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7941 -2.6734 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5335 -2.6849 -2.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6168 -1.0974 -3.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 -1.3043 -1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 -2.6849 -3.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 -3.6379 -1.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5039 -4.1292 -3.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8655 -3.0711 -4.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8017 -4.7350 -4.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7150 -5.6864 -3.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6198 -5.9302 -4.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0956 -6.5256 -5.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6168 -3.8864 -6.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -5.3463 -7.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9071 -4.0338 -6.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4245 -5.1702 -7.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -3.7034 -8.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7597 -2.4409 -7.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1202 -1.9784 -9.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4270 -3.5727 -9.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8342 -1.8238 -10.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 -3.1513 -9.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4509 -0.9690 -8.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3884 -1.6926 -7.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 0.4870 -8.9263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -0.1053 -7.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2964 1.3637 -7.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1549 1.9044 -6.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 0.0364 -5.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7486 -0.3577 -6.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0611 2.3858 -4.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5130 1.9800 -5.9331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0017 0.7029 -3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 0.5349 -4.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 3.1517 -4.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 3.0981 -3.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 3.5155 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 1.9670 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8969 2.1691 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 0.6252 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 1.4772 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 2.1361 2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4316 0.7922 3.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2933 -1.3436 2.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3086 -0.4394 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8619 -4.4085 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2851 -4.9502 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3527 -2.4865 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9016 -2.8057 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 -4.5962 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6267 -4.8906 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9659 -3.6765 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1894 -2.5467 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3954 -1.6028 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -2.7602 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4366 -1.8757 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8115 -0.7624 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9902 0.3989 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3041 -0.6947 1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8949 0.0152 0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 1.0487 -0.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2785 2.3917 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7615 1.4669 2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5632 2.2962 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0149 3.1577 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 4.5066 1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0762 4.8732 2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 4.8994 3.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0836 3.2965 3.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6310 3.3242 5.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 2.2298 4.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 4.1483 3.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6248 2.3302 5.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0711 3.3385 5.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9972 3.8975 6.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 5.3699 5.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 6.2174 4.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 5.7145 5.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 -1.1107 5.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3415 -1.9074 6.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4439 -0.0348 7.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8874 0.6334 7.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6213 -0.8729 9.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 -2.1385 8.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1481 -2.5994 8.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6995 -2.5247 6.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 -0.4598 7.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6440 -0.3572 6.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3337 -2.5594 5.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -2.7109 7.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5468 -0.9273 7.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 -2.1614 5.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3374 0.5285 5.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 -0.6858 4.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9667 -0.6262 4.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 0.9652 4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 0.0129 6.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3923 1.9981 4.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0975 0.4262 5.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 1.8303 6.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 2.7279 6.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7858 1.6901 7.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 2.6064 5.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 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 1 0 23 24 1 0 24 25 2 0 24 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 2 0 31 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 46 48 1 0 28 49 1 0 49 50 1 0 50 51 2 0 50 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 1 64 1 0 1 65 1 0 1 66 1 0 2 67 1 0 3 68 1 0 3 69 1 0 3 70 1 0 4 71 1 0 4 72 1 0 5 73 1 0 5 74 1 0 6 75 1 0 6 76 1 0 7 77 1 0 7 78 1 0 8 79 1 0 8 80 1 0 9 81 1 0 9 82 1 0 10 83 1 0 10 84 1 0 11 85 1 0 11 86 1 0 12 87 1 0 12 88 1 0 13 89 1 0 13 90 1 0 14 91 1 0 14 92 1 0 15 93 1 0 15 94 1 0 16 95 1 0 16 96 1 0 17 97 1 0 17 98 1 0 18 99 1 0 18100 1 0 19101 1 0 19102 1 0 20103 1 0 20104 1 0 21105 1 0 21106 1 0 22107 1 0 22108 1 0 23109 1 0 23110 1 0 27111 1 0 27112 1 0 28113 1 1 29114 1 0 29115 1 0 33116 1 0 33117 1 0 34118 1 0 34119 1 0 35120 1 0 35121 1 0 36122 1 0 36123 1 0 37124 1 0 37125 1 0 38126 1 0 38127 1 0 39128 1 0 39129 1 0 40130 1 0 40131 1 0 41132 1 0 41133 1 0 42134 1 0 42135 1 0 43136 1 0 43137 1 0 44138 1 0 44139 1 0 45140 1 0 45141 1 0 46142 1 0 47143 1 0 47144 1 0 47145 1 0 48146 1 0 48147 1 0 48148 1 0 52149 1 0 52150 1 0 53151 1 0 53152 1 0 54153 1 0 54154 1 0 55155 1 0 55156 1 0 56157 1 0 56158 1 0 57159 1 0 57160 1 0 58161 1 0 58162 1 0 59163 1 0 59164 1 0 60165 1 0 60166 1 0 61167 1 0 62168 1 0 62169 1 0 62170 1 0 63171 1 0 63172 1 0 63173 1 0 M END