HMDB0068473 RDKit 3D TG(22:0/16:0/i-20:0) 185184 0 0 0 0 0 0 0 0999 V2000 0.4006 9.2108 3.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6061 10.1117 4.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 10.7329 3.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 9.6577 2.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0972 8.8071 3.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 7.7235 2.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9287 6.8145 2.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7436 5.7512 1.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8636 4.8059 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9877 4.0356 1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0550 3.1004 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2735 2.2704 1.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5215 3.1012 2.7979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3459 2.2836 3.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5130 1.3683 4.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 0.6181 5.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6619 -0.3659 6.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -1.4210 5.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9471 -2.2252 4.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9420 -2.9975 5.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2611 -4.0375 6.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -5.0229 5.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5409 -5.5430 5.9581 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0472 -5.3692 4.3561 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4590 -6.2718 3.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3475 -6.3547 2.2560 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7340 -6.8624 2.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7026 -6.5335 1.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 -5.1598 1.6651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4872 -4.4115 2.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9525 -4.6597 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2814 -3.1873 0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 -2.3221 0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2112 -2.3523 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 -1.4950 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1093 -1.4943 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1960 -0.7393 -1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 -1.4110 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3180 -0.7201 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1854 -0.6332 -0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4846 0.0461 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4224 0.2111 -1.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 1.0786 -2.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7761 1.2318 -4.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1116 -0.0825 -4.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8335 -0.7183 -5.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1029 0.1121 -6.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8935 0.4159 -7.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8910 -0.7024 -6.6334 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9567 -7.1340 1.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9376 -6.7744 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3315 -5.6222 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 -7.7629 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5306 -7.3503 -2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 -7.1073 -3.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 -6.7689 -4.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0165 -5.5135 -4.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7585 -4.2453 -4.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0282 -4.1386 -5.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8597 -2.9183 -5.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 -1.6430 -5.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9397 -0.4154 -5.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6795 -0.2747 -3.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 0.9870 -3.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2725 1.2546 -2.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3578 0.3092 -2.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9555 -1.0840 -1.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 8.2782 3.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7838 9.7603 2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2190 8.9982 4.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 10.8876 4.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 9.5317 5.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 11.3618 3.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0227 11.3858 2.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0010 10.1218 1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 9.0677 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6904 9.3964 4.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3728 8.2221 4.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4054 7.1476 3.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 8.1910 2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 6.3551 2.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 7.4387 1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3171 5.1589 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5307 6.2253 0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5769 4.0776 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2933 5.2846 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6155 3.4106 2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3260 4.7121 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 2.5086 0.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3861 3.6971 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9320 1.5275 2.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 1.6335 1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 3.6813 2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0352 3.8238 3.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8462 3.0079 4.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 1.7319 3.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0574 0.6923 3.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2239 1.9909 5.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2445 0.1168 5.0299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8768 1.3645 6.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1136 0.1202 7.0367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3633 -0.8787 7.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5493 -2.0959 6.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -0.9727 4.9568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5124 -1.5852 4.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3314 -3.0036 4.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 -2.3399 6.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6924 -3.5046 4.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9843 -4.5927 7.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5377 -3.5424 7.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3916 -7.2719 3.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 -5.9735 3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -5.2986 1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7097 -7.9457 2.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0437 -6.3298 3.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4719 -4.8253 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9001 -5.2314 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0396 -2.8322 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7451 -3.1520 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4763 -2.3265 1.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5004 -1.2441 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 -3.3883 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6953 -1.9248 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5181 -1.9155 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 -0.4590 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -0.9176 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9216 -2.4865 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7584 -0.7995 -2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0034 0.3203 -0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2955 -2.4558 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -1.5618 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8871 -1.4439 0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2479 0.2622 0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 -1.6059 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7063 -0.0064 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3397 1.0005 -0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9865 -0.6414 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3649 0.6880 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7296 -0.7888 -2.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 2.1236 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8781 0.7196 -3.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7223 1.7628 -3.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3055 1.8903 -4.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6206 -0.7811 -3.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8255 0.1243 -5.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0912 -1.7251 -5.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 -0.9352 -4.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7282 1.0434 -5.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9602 0.6059 -7.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4583 1.3566 -7.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -0.3512 -8.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 -0.1141 -7.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -1.0298 -5.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2658 -1.6175 -7.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 -7.9804 -0.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -8.7122 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0844 -6.4062 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 -8.0895 -3.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4090 -6.3454 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 -8.0495 -3.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1078 -7.6067 -5.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6922 -6.8571 -5.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -5.5360 -4.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9321 -5.4334 -6.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0947 -3.3954 -4.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0324 -4.2156 -3.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6331 -5.0707 -5.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7149 -4.0857 -6.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8062 -2.9236 -5.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 -2.9390 -3.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5672 -1.6369 -6.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2826 -1.5255 -4.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -0.2971 -6.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 0.4822 -5.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4025 -1.1404 -3.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0043 -0.3162 -2.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8227 1.8924 -4.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2005 1.0287 -4.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6803 2.3034 -2.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5508 1.2552 -1.7282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1490 0.3029 -3.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8612 0.7341 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5880 -1.4306 -1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9240 -1.1836 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2613 -1.8315 -2.7102 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 26 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 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 6 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 44142 1 0 44143 1 0 45144 1 0 45145 1 0 46146 1 0 46147 1 0 47148 1 0 48149 1 0 48150 1 0 48151 1 0 49152 1 0 49153 1 0 49154 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