HMDB0051662 RDKit 3D TG(22:1(13Z)/24:1(15Z)/O-18:0) 200199 0 0 0 0 0 0 0 0999 V2000 -5.0448 4.1146 6.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2755 4.0638 5.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9698 4.1332 4.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 2.9429 5.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 2.9359 4.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 2.8497 2.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6002 2.8447 2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7271 2.7977 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3916 1.6020 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8766 0.7354 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4779 0.8970 -1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3723 -0.3231 -0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7510 0.0961 -1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -1.0008 -1.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1025 -0.4544 -1.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1367 -1.4955 -1.6943 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1001 -2.7106 -2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4424 -2.7352 -3.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9799 -2.1707 -5.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6809 -2.4086 -5.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4081 -1.8651 -5.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 -0.3410 -5.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0234 0.1902 -5.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9749 1.6743 -5.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 2.2119 -4.5130 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 2.5008 -5.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 3.9193 -5.6686 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6037 4.3988 -7.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5084 3.7965 -7.6755 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2749 4.1104 -7.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7053 3.1179 -7.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1249 3.3273 -7.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9316 2.2094 -7.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3711 2.1786 -7.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 2.0989 -6.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 0.8835 -5.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0782 0.8961 -3.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3973 -0.1465 -3.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6814 -1.5674 -3.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 -1.9953 -3.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2732 -3.4745 -3.5597 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4484 -4.3174 -2.6103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6440 -5.8002 -2.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8248 -6.6181 -1.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3598 -6.3537 -2.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -7.1882 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8406 -8.6397 -1.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 4.5824 -5.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4085 4.1941 -3.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7056 4.3400 -2.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5864 4.8941 -2.7023 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3624 3.7965 -1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4768 3.8787 -0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1198 3.2195 0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2173 3.2293 2.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8561 2.4873 3.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9171 2.5121 4.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 1.7561 5.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 0.3338 5.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 -0.6667 5.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 -0.5689 4.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8677 -1.8627 4.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1533 -1.7180 3.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4335 -1.8056 3.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9991 -2.0577 4.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8441 -0.9589 5.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4517 -1.1795 6.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 -1.4049 7.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8802 -2.5391 8.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4898 -3.8711 8.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1051 -4.6514 7.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1971 -5.1452 6.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7890 4.7991 7.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1542 3.1192 7.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0332 4.4837 7.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8591 4.9608 5.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8206 3.1678 5.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 5.0896 4.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 4.0981 3.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9671 3.0420 6.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6542 1.9950 4.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 2.0754 4.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2036 3.8406 4.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4792 3.7824 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5692 1.9590 2.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 1.9708 2.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0590 3.7333 2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4596 3.6559 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 3.1226 0.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4116 1.4075 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4195 -0.1611 -0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 0.8802 -2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 1.7448 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4017 -0.5497 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0063 -1.2296 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6380 0.6137 -2.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 0.8656 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -1.3710 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4479 -1.8772 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 0.4413 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9622 -0.1351 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1734 -1.7825 -0.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 -0.9854 -1.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 -3.4367 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -3.2051 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6337 -2.5112 -3.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6013 -3.9087 -4.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7541 -2.4883 -5.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2169 -1.0353 -5.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7141 -2.1683 -6.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 -3.5545 -5.8506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 -2.2835 -5.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -2.2005 -4.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2296 0.1708 -5.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4435 -0.1494 -6.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -0.1086 -5.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -0.2729 -4.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9093 4.2132 -5.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4006 5.4902 -7.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 4.2980 -7.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1640 4.1573 -6.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 5.1324 -7.6110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 3.1971 -8.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3317 2.1081 -7.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1719 3.4099 -6.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4806 4.2681 -7.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8909 2.3673 -8.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4280 1.2086 -7.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8230 3.1391 -7.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8471 1.3309 -8.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6399 2.1044 -5.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0775 3.0048 -5.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2508 0.0025 -5.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 1.0505 -5.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 1.9388 -3.5707 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1930 0.8006 -3.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5415 0.0415 -2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2787 0.0442 -3.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1015 -2.1810 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2819 -1.9210 -4.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4694 -1.8412 -2.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7221 -1.4094 -3.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9772 -3.6829 -4.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 -3.7658 -3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7307 -4.0764 -1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3695 -4.1216 -2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3249 -5.9885 -3.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -6.0179 -2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0768 -7.6939 -2.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2414 -6.3828 -0.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0973 -5.2998 -1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -6.6398 -3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9012 -6.9537 0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -7.0022 -1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -8.8924 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9753 -9.2031 -0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7266 -9.0083 -0.6902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8591 4.5612 -5.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7728 5.6834 -5.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 4.5080 -1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6961 2.7640 -1.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 3.5451 -0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 4.9867 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 2.1946 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 3.8516 1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 2.6838 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 4.2497 2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7872 2.9997 3.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1638 1.4601 3.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8810 3.6143 4.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 2.2422 4.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7354 1.8755 6.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 2.3219 6.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5494 0.2492 4.6124 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -0.0234 6.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 -0.9445 6.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 -1.6610 5.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0113 0.2706 4.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2311 -0.4995 3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -2.1386 5.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5972 -2.6366 3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1714 -1.5357 1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 -1.6826 2.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2924 -2.4945 5.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7433 -2.9152 4.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 0.0252 5.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 -0.7635 4.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0458 -0.1824 6.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3793 -1.8686 6.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4714 -1.2856 8.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -0.4471 7.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9097 -2.6886 7.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4520 -2.2772 9.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2185 -3.7811 9.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6789 -4.5360 8.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9683 -4.1173 6.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5953 -5.5563 7.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 -5.1179 5.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9884 -6.2383 6.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2266 -4.6693 6.0616 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 2 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 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 27 48 1 0 48 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 62 63 1 0 63 64 2 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 1 73 1 0 1 74 1 0 1 75 1 0 2 76 1 0 2 77 1 0 3 78 1 0 3 79 1 0 4 80 1 0 4 81 1 0 5 82 1 0 5 83 1 0 6 84 1 0 6 85 1 0 7 86 1 0 7 87 1 0 8 88 1 0 8 89 1 0 9 90 1 0 10 91 1 0 11 92 1 0 11 93 1 0 12 94 1 0 12 95 1 0 13 96 1 0 13 97 1 0 14 98 1 0 14 99 1 0 15100 1 0 15101 1 0 16102 1 0 16103 1 0 17104 1 0 17105 1 0 18106 1 0 18107 1 0 19108 1 0 19109 1 0 20110 1 0 20111 1 0 21112 1 0 21113 1 0 22114 1 0 22115 1 0 23116 1 0 23117 1 0 27118 1 1 28119 1 0 28120 1 0 30121 1 0 30122 1 0 31123 1 0 31124 1 0 32125 1 0 32126 1 0 33127 1 0 33128 1 0 34129 1 0 34130 1 0 35131 1 0 35132 1 0 36133 1 0 36134 1 0 37135 1 0 37136 1 0 38137 1 0 38138 1 0 39139 1 0 39140 1 0 40141 1 0 40142 1 0 41143 1 0 41144 1 0 42145 1 0 42146 1 0 43147 1 0 43148 1 0 44149 1 0 44150 1 0 45151 1 0 45152 1 0 46153 1 0 46154 1 0 47155 1 0 47156 1 0 47157 1 0 48158 1 0 48159 1 0 52160 1 0 52161 1 0 53162 1 0 53163 1 0 54164 1 0 54165 1 0 55166 1 0 55167 1 0 56168 1 0 56169 1 0 57170 1 0 57171 1 0 58172 1 0 58173 1 0 59174 1 0 59175 1 0 60176 1 0 60177 1 0 61178 1 0 61179 1 0 62180 1 0 62181 1 0 63182 1 0 64183 1 0 65184 1 0 65185 1 0 66186 1 0 66187 1 0 67188 1 0 67189 1 0 68190 1 0 68191 1 0 69192 1 0 69193 1 0 70194 1 0 70195 1 0 71196 1 0 71197 1 0 72198 1 0 72199 1 0 72200 1 0 M END