HMDB0070172 RDKit 3D TG(i-24:0/a-13:0/18:0)[rac] 176175 0 0 0 0 0 0 0 0999 V2000 0.9911 9.2511 7.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0912 9.6649 6.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 9.9350 5.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0767 8.6427 5.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4849 8.8165 5.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 7.5818 5.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8560 6.3824 4.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7355 6.3123 3.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 7.2259 2.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7364 6.9657 0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2514 5.5939 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1251 5.2987 1.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 6.1817 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5289 5.8593 1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9559 4.4310 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3024 4.1989 1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8197 2.8059 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0192 1.7938 2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0240 2.1572 2.8727 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3325 0.4867 2.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7997 -0.6430 2.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -1.1549 2.2534 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2975 -0.2681 2.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 -1.1222 2.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1457 -0.7390 2.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 0.4024 2.9499 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2849 -1.6980 2.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8831 -2.6745 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6510 -2.0182 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1640 -3.0268 -1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 -2.3752 -2.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -3.3139 -3.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3966 -2.6912 -4.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2892 -3.6199 -5.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3469 -3.0696 -7.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 -2.9328 -7.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9369 -2.3290 -9.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0996 -2.1352 -10.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7999 -3.2961 -10.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5397 -4.2918 -9.9545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7739 -3.9485 -9.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3212 -5.2068 -8.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5967 -5.0499 -7.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6544 -4.0838 -6.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6825 -4.3372 -5.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9073 -3.3045 -4.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7574 -1.8838 -4.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 -1.5348 -5.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 -1.0167 -3.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1806 -2.3622 3.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8609 -3.5390 2.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8658 -3.4480 1.0757 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -4.8170 3.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 -4.8306 4.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -6.1531 5.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9905 -7.3842 4.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3180 -7.9590 4.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -7.2381 4.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9809 -6.2979 5.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1984 -5.4711 4.8274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 -4.5732 5.9756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8880 -5.3648 7.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6965 -3.6404 5.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2240 -2.8043 4.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 8.2028 7.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2766 9.8878 8.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9670 9.3512 8.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5937 8.8310 5.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 10.5787 6.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7553 10.6860 6.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2647 10.3020 4.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 7.9050 5.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0916 8.3664 6.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 9.5114 6.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 9.3339 4.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3669 7.8552 5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3627 7.2807 6.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4812 5.4691 4.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8344 6.1071 5.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8062 6.4731 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5688 5.2321 2.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8337 7.2415 2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2151 8.2782 2.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1764 7.7847 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7886 7.0421 0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2057 5.5215 -0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 4.8444 0.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 4.2575 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1925 5.2573 2.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9933 7.2577 0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2363 6.0171 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 6.5249 0.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5488 6.1755 2.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 4.2269 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2115 3.7827 1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0312 4.8379 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3601 4.6183 2.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9961 2.5463 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 2.8168 1.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8375 -0.6005 3.8442 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5356 -1.4887 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4572 -1.3235 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 0.0241 3.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2154 0.6190 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6485 -2.1739 3.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0965 -1.0577 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -3.4845 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9352 -3.1721 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9684 -1.1749 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6389 -1.6386 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 -3.9107 -1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1906 -3.4050 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0492 -2.1008 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3637 -1.5081 -2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 -3.7180 -3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 -4.1931 -3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 -2.4966 -5.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1666 -1.7338 -4.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -4.5356 -5.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2572 -3.9804 -5.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -2.0484 -7.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 -3.6507 -7.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5020 -3.9022 -7.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6216 -2.2231 -7.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 -2.9823 -9.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 -1.3585 -9.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7747 -1.3015 -9.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6286 -1.6036 -11.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0074 -3.8176 -11.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4917 -2.9445 -11.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8900 -4.9089 -9.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 -5.1059 -10.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 -3.2256 -8.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5673 -3.5603 -9.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4513 -6.0030 -9.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 -5.6357 -7.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8983 -6.0827 -7.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3857 -4.8222 -8.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7108 -4.1195 -6.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5302 -3.0266 -7.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7699 -5.3696 -5.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6448 -4.2573 -5.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9364 -3.3955 -4.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2224 -3.5126 -3.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5593 -1.5600 -5.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -1.1709 -6.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9102 -0.7009 -5.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7726 -2.4478 -5.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3450 -0.0186 -3.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6930 -1.5350 -3.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0153 -0.9548 -3.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 -5.0770 2.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 -5.6124 2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 -4.0666 5.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 -4.4612 4.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6226 -6.1669 6.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3612 -6.1304 4.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2551 -8.2409 4.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6956 -7.4120 3.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3179 -8.9333 3.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4397 -8.4387 5.5300 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 -7.9638 3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4829 -6.7219 3.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 -5.7933 5.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 -7.0359 6.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0049 -6.1942 4.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9038 -4.8905 3.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6652 -3.9442 6.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4121 -4.7055 7.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9470 -5.7243 7.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5083 -6.2570 6.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5880 -4.2431 5.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9180 -2.9541 6.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7287 -3.0838 3.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1106 -2.9058 4.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4094 -1.7211 4.6015 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 22 50 1 0 50 51 1 0 51 52 2 0 51 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 14 92 1 0 14 93 1 0 15 94 1 0 15 95 1 0 16 96 1 0 16 97 1 0 17 98 1 0 17 99 1 0 21100 1 0 21101 1 0 22102 1 6 23103 1 0 23104 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 42136 1 0 43137 1 0 43138 1 0 44139 1 0 44140 1 0 45141 1 0 45142 1 0 46143 1 0 46144 1 0 47145 1 0 48146 1 0 48147 1 0 48148 1 0 49149 1 0 49150 1 0 49151 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