HMDB0042216 RDKit 3D TG(14:0/22:0/22:0) 185184 0 0 0 0 0 0 0 0999 V2000 -9.2703 6.2200 1.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3211 7.3397 1.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5378 7.4501 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5819 6.3703 -0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2043 5.0474 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1906 3.9751 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1082 3.8128 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6689 3.4387 1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6987 3.2536 2.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 4.3159 3.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 5.1043 2.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1627 6.0502 3.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 6.8760 2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 5.9902 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 6.8592 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 5.9918 0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1386 5.1964 -0.6193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0538 4.2325 -1.3698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1982 3.5450 -2.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 2.4517 -3.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3891 1.3849 -2.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 0.2714 -2.8941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3708 0.3101 -4.1076 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -0.8838 -2.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0660 -2.0069 -2.6975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -3.0003 -1.5835 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1478 -4.1197 -1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3846 -4.9708 -0.8574 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1213 -4.4545 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5820 -3.3023 0.0899 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3452 -5.2774 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3517 -4.8398 2.5098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5234 -3.4080 2.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8105 -3.0516 3.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2884 -3.6744 4.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5282 -3.5276 6.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2390 -4.2034 6.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 -4.1481 7.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7041 -2.9553 7.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -1.8383 8.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7385 -0.6808 8.7558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 0.3764 9.1429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 1.5456 9.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 -3.4774 -1.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 -3.3518 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -2.7100 0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -4.0096 0.2722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 -3.8450 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1516 -2.6722 2.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 -1.3103 2.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4164 -0.6473 0.7725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 -0.5855 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0026 0.0455 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4187 0.1294 -1.6955 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2992 0.7614 -3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6917 0.8730 -3.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6642 1.4690 -5.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8659 0.5908 -5.9962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4658 -0.7719 -6.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6209 -1.5985 -7.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2070 -2.9755 -7.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4015 -3.8302 -8.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -4.0638 -7.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -4.9473 -8.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -5.1687 -8.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 -6.0625 -9.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 -6.3003 -8.6622 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1746 6.6166 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7007 5.8876 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9292 5.3905 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5912 7.4169 2.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9242 8.3043 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 8.3990 0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2647 7.6470 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7969 6.3759 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 6.6996 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8860 5.1205 -1.2474 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7825 4.6244 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7151 4.1643 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7372 3.0191 -0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5541 2.8748 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3769 4.5813 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2177 2.4373 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5309 4.1060 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2222 2.7000 3.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 2.3973 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5277 5.0228 3.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2241 3.8675 4.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 5.7703 1.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 4.4658 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 6.7478 3.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6662 5.4943 4.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6565 7.5220 3.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7149 7.5251 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 5.4898 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 5.1991 2.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3038 7.5968 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2609 7.4335 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 5.3391 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6588 6.6298 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3962 4.5281 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5732 5.8400 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4140 3.4977 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8439 4.8292 -1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3001 3.1025 -1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8146 4.2564 -3.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1876 1.9992 -3.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 2.8593 -3.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 1.0467 -1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2184 1.8958 -1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 -1.7206 -3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 -2.4214 -3.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7360 -2.4382 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1239 -3.6475 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8230 -4.6717 -2.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3802 -5.2142 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1010 -6.3254 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 -4.9640 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4153 -5.5391 3.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6587 -3.0168 3.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 -2.7777 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7370 -1.9192 3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6561 -3.0455 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4538 -4.7778 4.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3712 -3.3268 4.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5586 -2.4356 6.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 -3.9775 6.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5924 -4.1447 5.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -5.3473 5.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9062 -4.7199 8.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5275 -4.9285 7.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 -3.2212 8.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 -2.5839 7.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3380 -2.1164 8.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1194 -1.3859 7.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0402 -0.3120 8.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2526 -1.0223 9.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 0.0001 9.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3633 0.6664 8.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6709 2.4458 9.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 1.3597 10.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 1.7558 9.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 -3.6044 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1149 -5.1072 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2828 -4.7301 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -4.2411 2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2691 -2.6678 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3114 -2.8980 3.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -1.2777 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 -0.5984 2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6676 0.4296 0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0690 -0.9958 0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -1.6060 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -0.0337 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 1.1234 -1.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 -0.4761 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9192 -0.8459 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 0.8549 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 0.1612 -3.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9116 1.8124 -2.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 1.5535 -3.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 -0.1262 -3.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1844 2.4448 -4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6802 1.5796 -5.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7955 0.5573 -5.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 1.0809 -6.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -1.2992 -5.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -0.7095 -6.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 -1.6301 -6.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5905 -1.0741 -8.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2283 -2.8730 -7.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 -3.4979 -6.2960 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8967 -4.8448 -8.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -3.4665 -9.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4673 -3.0874 -7.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9446 -4.4926 -6.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2671 -4.5582 -9.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7450 -5.9442 -8.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1372 -5.6274 -7.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7493 -4.2335 -8.1247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9411 -5.6294 -10.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4184 -7.0448 -9.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8308 -7.1101 -9.2091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 -5.3479 -8.7361 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3240 -6.5970 -7.5916 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 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 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 2 0 29 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 26 44 1 0 44 45 1 0 45 46 2 0 45 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 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 64 65 1 0 65 66 1 0 66 67 1 0 1 68 1 0 1 69 1 0 1 70 1 0 2 71 1 0 2 72 1 0 3 73 1 0 3 74 1 0 4 75 1 0 4 76 1 0 5 77 1 0 5 78 1 0 6 79 1 0 6 80 1 0 7 81 1 0 7 82 1 0 8 83 1 0 8 84 1 0 9 85 1 0 9 86 1 0 10 87 1 0 10 88 1 0 11 89 1 0 11 90 1 0 12 91 1 0 12 92 1 0 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 0 15 98 1 0 16 99 1 0 16100 1 0 17101 1 0 17102 1 0 18103 1 0 18104 1 0 19105 1 0 19106 1 0 20107 1 0 20108 1 0 21109 1 0 21110 1 0 25111 1 0 25112 1 0 26113 1 1 27114 1 0 27115 1 0 31116 1 0 31117 1 0 32118 1 0 32119 1 0 33120 1 0 33121 1 0 34122 1 0 34123 1 0 35124 1 0 35125 1 0 36126 1 0 36127 1 0 37128 1 0 37129 1 0 38130 1 0 38131 1 0 39132 1 0 39133 1 0 40134 1 0 40135 1 0 41136 1 0 41137 1 0 42138 1 0 42139 1 0 43140 1 0 43141 1 0 43142 1 0 47143 1 0 47144 1 0 48145 1 0 48146 1 0 49147 1 0 49148 1 0 50149 1 0 50150 1 0 51151 1 0 51152 1 0 52153 1 0 52154 1 0 53155 1 0 53156 1 0 54157 1 0 54158 1 0 55159 1 0 55160 1 0 56161 1 0 56162 1 0 57163 1 0 57164 1 0 58165 1 0 58166 1 0 59167 1 0 59168 1 0 60169 1 0 60170 1 0 61171 1 0 61172 1 0 62173 1 0 62174 1 0 63175 1 0 63176 1 0 64177 1 0 64178 1 0 65179 1 0 65180 1 0 66181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 M END