HMDB0063260 RDKit 3D TG(20:0/i-17:0/i-22:0) 188187 0 0 0 0 0 0 0 0999 V2000 -6.9253 -2.4117 5.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 -1.5052 4.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 -1.7260 4.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1943 -3.1015 4.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5659 -3.4521 3.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -4.8511 2.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4060 -5.2401 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8647 -6.6193 0.9632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2277 -6.9040 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 -8.2249 -0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1500 -8.2280 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 -7.0393 -1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 -6.9662 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -5.6709 -1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8617 -5.3948 -1.8601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0643 -4.0521 -2.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4828 -3.5119 -2.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4857 -2.1350 -2.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7808 -1.4035 -2.9915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5840 -0.0250 -3.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 0.1916 -4.0855 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5061 0.9867 -3.5526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 2.2803 -4.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 2.9134 -3.2618 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5271 3.1089 -1.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6229 3.8023 -1.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8259 3.9580 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8454 3.3906 0.8290 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8638 4.7589 1.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9883 4.8262 2.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6718 3.6093 3.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 3.2519 3.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8087 2.1389 4.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 1.8671 4.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 1.3652 2.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6227 -0.0824 2.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9644 -0.5042 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2030 0.2138 -0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -0.1138 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1415 -0.0366 1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5848 -0.3667 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -0.3365 1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9042 -0.6564 1.2308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9251 -0.7043 2.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0487 0.5802 3.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0864 0.5270 4.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8005 -0.5069 5.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9146 -0.4538 6.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4982 -0.2239 5.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7405 4.2011 -3.8043 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 4.2497 -4.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0907 3.1156 -4.8286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0639 5.4798 -5.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 5.3245 -6.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 4.8742 -5.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6248 3.5542 -5.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1006 3.1690 -4.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8524 4.0753 -3.8971 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 3.4837 -3.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2320 2.0954 -3.2336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5787 1.4772 -3.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5146 2.2018 -2.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8335 1.4627 -2.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6727 0.0826 -1.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9847 -0.6466 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9677 0.0569 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3884 0.2245 0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1876 -0.8523 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5436 -3.4436 5.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0450 -1.9615 6.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9690 -2.4870 5.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3988 -1.6850 3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3434 -0.4488 5.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0941 -0.9728 4.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 -1.5586 5.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0791 -3.1167 4.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5938 -3.8701 5.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 -2.7100 2.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6666 -3.3844 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9659 -4.8571 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5390 -5.5211 3.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5196 -5.2652 1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0810 -4.4620 0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 -6.5956 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -7.3521 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3522 -7.0540 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 -6.0662 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9509 -8.4371 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0769 -9.0208 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 -9.1600 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9280 -8.2803 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0038 -6.0832 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7654 -7.1767 -2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3995 -7.7984 -1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -7.0835 -0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1894 -4.8478 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1473 -5.7547 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1306 -5.5105 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -6.1679 -2.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4245 -3.3094 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7628 -4.1037 -3.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8673 -3.5066 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -4.2260 -2.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6500 -1.5632 -2.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -2.2539 -4.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 -1.3964 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5173 -1.8898 -3.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1454 2.8761 -4.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9441 2.1630 -5.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2581 2.2311 -3.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7461 2.1315 -1.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4935 3.7112 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7978 4.5227 0.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 5.8188 0.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0034 5.2160 2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2970 5.6433 2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8906 3.8846 4.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 2.7463 3.1423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6356 4.1802 3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9848 3.0926 2.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0072 2.4226 5.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3603 1.2108 3.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 2.7687 4.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 1.0780 4.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2249 1.3097 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8144 1.9499 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 -0.2187 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2730 -0.7660 3.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 -0.2772 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -1.6067 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 1.3082 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6984 -0.0771 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6362 0.6238 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2661 -1.1215 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 0.8239 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9356 -0.9551 1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -1.3481 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8555 0.4683 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5141 0.6222 2.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -1.1260 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1672 0.0953 0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9274 -1.6408 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6928 -1.5749 2.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9086 -0.9218 1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3732 1.3659 2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0806 0.9119 3.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1084 1.5116 4.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1006 0.3228 3.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7925 -1.5400 4.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2281 -1.4919 6.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5596 0.0821 7.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7776 0.1301 5.8251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5640 0.8068 6.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4269 -0.9165 6.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -0.4131 5.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7349 6.1399 -4.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8916 6.0738 -5.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 6.3604 -6.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 4.6590 -7.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 4.8627 -6.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9841 5.6864 -5.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1430 3.5292 -4.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 2.7491 -5.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5853 2.9740 -5.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 2.1743 -4.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9542 5.0977 -4.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4683 4.0610 -2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6894 3.4287 -4.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 4.1684 -3.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7214 1.4442 -4.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6095 2.0360 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1039 1.4306 -4.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4999 0.4203 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7753 3.1952 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0860 2.4066 -1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5185 2.0179 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3227 1.3836 -3.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1220 0.1159 -0.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0255 -0.5496 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4572 -0.7719 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8081 -1.6635 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2385 1.0258 -0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0378 -0.7238 1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1900 0.6105 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5751 0.9635 0.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9620 -0.6242 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8153 -1.9034 -0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6076 -0.8124 0.6969 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 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 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 24 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 66 68 1 0 1 69 1 0 1 70 1 0 1 71 1 0 2 72 1 0 2 73 1 0 3 74 1 0 3 75 1 0 4 76 1 0 4 77 1 0 5 78 1 0 5 79 1 0 6 80 1 0 6 81 1 0 7 82 1 0 7 83 1 0 8 84 1 0 8 85 1 0 9 86 1 0 9 87 1 0 10 88 1 0 10 89 1 0 11 90 1 0 11 91 1 0 12 92 1 0 12 93 1 0 13 94 1 0 13 95 1 0 14 96 1 0 14 97 1 0 15 98 1 0 15 99 1 0 16100 1 0 16101 1 0 17102 1 0 17103 1 0 18104 1 0 18105 1 0 19106 1 0 19107 1 0 23108 1 0 23109 1 0 24110 1 1 25111 1 0 25112 1 0 29113 1 0 29114 1 0 30115 1 0 30116 1 0 31117 1 0 31118 1 0 32119 1 0 32120 1 0 33121 1 0 33122 1 0 34123 1 0 34124 1 0 35125 1 0 35126 1 0 36127 1 0 36128 1 0 37129 1 0 37130 1 0 38131 1 0 38132 1 0 39133 1 0 39134 1 0 40135 1 0 40136 1 0 41137 1 0 41138 1 0 42139 1 0 42140 1 0 43141 1 0 43142 1 0 44143 1 0 44144 1 0 45145 1 0 45146 1 0 46147 1 0 46148 1 0 47149 1 0 48150 1 0 48151 1 0 48152 1 0 49153 1 0 49154 1 0 49155 1 0 53156 1 0 53157 1 0 54158 1 0 54159 1 0 55160 1 0 55161 1 0 56162 1 0 56163 1 0 57164 1 0 57165 1 0 58166 1 0 58167 1 0 59168 1 0 59169 1 0 60170 1 0 60171 1 0 61172 1 0 61173 1 0 62174 1 0 62175 1 0 63176 1 0 63177 1 0 64178 1 0 64179 1 0 65180 1 0 65181 1 0 66182 1 0 67183 1 0 67184 1 0 67185 1 0 68186 1 0 68187 1 0 68188 1 0 M END