HMDB0071024 RDKit 3D TG(i-24:0/i-18:0/14:0) 179178 0 0 0 0 0 0 0 0999 V2000 3.4362 -7.2597 -3.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1470 -7.2323 -3.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2113 -8.3667 -3.6067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6324 -8.6553 -2.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 -9.0556 -1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 -9.3420 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1690 -8.1451 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5176 -8.5648 1.9655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 -7.3986 2.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2563 -6.7343 1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8043 -5.5835 2.6315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 -4.7881 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3272 -3.6307 2.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3248 -2.8025 1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7552 -3.1750 0.8484 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7733 -1.6097 2.4943 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6966 -0.7645 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9064 0.4977 2.6648 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9197 1.3724 1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5147 1.8381 0.7235 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 2.7917 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9824 3.2759 1.5994 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1516 3.2097 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5198 4.6030 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 5.0613 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0382 4.2520 -2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8191 4.3760 -1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5870 3.6548 -2.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7469 2.1955 -2.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6057 1.3571 -2.9909 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 1.4599 -4.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 2.7045 -4.5913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6832 2.7552 -5.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1438 2.5657 -7.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 1.2627 -7.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 0.1445 -7.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0079 -1.1190 -7.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7774 -2.3509 -8.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 -3.0277 -6.8902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4633 -2.2924 -6.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 -3.2175 -5.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1407 -2.3470 -4.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -3.0109 -3.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8992 -1.9122 -2.8051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7527 -4.1768 -3.8458 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6478 1.0329 2.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0004 1.2606 4.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6342 0.9956 5.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6336 1.7769 4.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1784 2.0450 5.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7465 2.4165 5.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3027 3.6190 4.8648 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8871 4.9099 5.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5498 6.0989 4.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1579 6.4930 4.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6561 5.6598 3.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 6.1633 3.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 5.2682 2.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2549 5.7128 2.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1510 5.5980 3.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5714 4.2602 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6583 3.1924 4.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7344 3.4043 5.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4538 3.6983 6.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 2.0272 5.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 -6.8422 -3.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8014 -8.2747 -2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3599 -6.5865 -2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6183 -6.2482 -3.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4005 -7.1241 -4.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 -9.3206 -3.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3863 -8.2386 -4.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0020 -7.7827 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 -9.4597 -2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0857 -10.0022 -1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3914 -8.3239 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1210 -10.1509 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -9.7603 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -7.6237 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -7.3964 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2672 -8.9207 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1984 -9.3888 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5015 -6.6728 3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7422 -7.8331 3.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 -7.4222 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8117 -6.3371 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2329 -6.0449 3.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9568 -4.9519 2.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7282 -5.4657 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5263 -4.4649 0.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7591 -3.9631 3.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4331 -2.9950 3.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6617 -1.2896 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3525 -0.4676 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3890 0.1982 3.6355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8953 0.8402 1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1499 2.2855 2.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9841 3.1666 -1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3563 2.5171 -1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3655 5.2872 -0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7677 4.6603 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8344 6.1468 -2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0680 5.0555 -2.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3498 3.2028 -2.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9451 4.6878 -3.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 5.4620 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0648 4.0573 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7300 4.0109 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4488 4.0788 -3.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 1.8280 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6946 1.9282 -3.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 1.4461 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9801 0.2723 -2.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9279 0.6446 -4.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5139 1.0939 -5.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1840 3.6054 -4.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5801 2.8914 -3.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5829 2.0800 -5.6413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 3.8004 -5.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 3.3459 -7.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9340 2.8321 -7.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 1.0007 -7.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 1.4001 -8.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0891 0.1833 -6.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 0.4552 -8.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0294 -1.2771 -7.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 -0.8793 -8.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 -2.2496 -8.8993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0841 -3.1426 -8.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8964 -4.0090 -7.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6688 -3.4346 -6.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9553 -1.4773 -5.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1927 -1.8087 -6.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5699 -4.0450 -5.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 -3.5505 -4.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6080 -1.4786 -3.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7989 -1.9106 -5.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 -3.3276 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7182 -2.3408 -2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3376 -1.4063 -3.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3119 -1.1473 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8452 -3.9705 -3.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 -5.1348 -3.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6832 -4.3414 -4.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 2.6675 3.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 0.9711 3.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8007 2.7875 6.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3041 1.0770 6.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 2.5030 6.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1443 1.5517 5.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3922 3.4528 3.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 3.7183 5.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 5.0709 6.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 4.7807 5.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1198 7.0122 4.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 5.9649 3.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1807 7.5376 3.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 6.6349 5.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6391 4.5992 3.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2353 5.9126 2.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1394 7.1872 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6107 6.2078 4.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 4.2510 2.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 5.4309 1.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2110 6.8104 1.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 5.1751 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0766 6.2370 3.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 6.0646 4.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4553 4.3351 4.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1805 3.8424 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0888 2.8052 3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3344 2.2795 4.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9243 4.1028 5.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4984 4.0361 6.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9303 4.5167 7.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4604 2.8341 7.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6205 1.7077 4.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3600 2.0553 6.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9389 1.3420 5.5774 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 2 0 14 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 2 0 21 23 1 0 23 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 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 43 45 1 0 18 46 1 0 46 47 1 0 47 48 2 0 47 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 63 65 1 0 1 66 1 0 1 67 1 0 1 68 1 0 2 69 1 0 2 70 1 0 3 71 1 0 3 72 1 0 4 73 1 0 4 74 1 0 5 75 1 0 5 76 1 0 6 77 1 0 6 78 1 0 7 79 1 0 7 80 1 0 8 81 1 0 8 82 1 0 9 83 1 0 9 84 1 0 10 85 1 0 10 86 1 0 11 87 1 0 11 88 1 0 12 89 1 0 12 90 1 0 13 91 1 0 13 92 1 0 17 93 1 0 17 94 1 0 18 95 1 1 19 96 1 0 19 97 1 0 23 98 1 0 23 99 1 0 24100 1 0 24101 1 0 25102 1 0 25103 1 0 26104 1 0 26105 1 0 27106 1 0 27107 1 0 28108 1 0 28109 1 0 29110 1 0 29111 1 0 30112 1 0 30113 1 0 31114 1 0 31115 1 0 32116 1 0 32117 1 0 33118 1 0 33119 1 0 34120 1 0 34121 1 0 35122 1 0 35123 1 0 36124 1 0 36125 1 0 37126 1 0 37127 1 0 38128 1 0 38129 1 0 39130 1 0 39131 1 0 40132 1 0 40133 1 0 41134 1 0 41135 1 0 42136 1 0 42137 1 0 43138 1 0 44139 1 0 44140 1 0 44141 1 0 45142 1 0 45143 1 0 45144 1 0 49145 1 0 49146 1 0 50147 1 0 50148 1 0 51149 1 0 51150 1 0 52151 1 0 52152 1 0 53153 1 0 53154 1 0 54155 1 0 54156 1 0 55157 1 0 55158 1 0 56159 1 0 56160 1 0 57161 1 0 57162 1 0 58163 1 0 58164 1 0 59165 1 0 59166 1 0 60167 1 0 60168 1 0 61169 1 0 61170 1 0 62171 1 0 62172 1 0 63173 1 0 64174 1 0 64175 1 0 64176 1 0 65177 1 0 65178 1 0 65179 1 0 M END