HMDB0115704 RDKit 3D PA(a-13:0/i-13:0) 95 94 0 0 0 0 0 0 0 0999 V2000 10.2436 1.0058 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2196 -0.4447 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3400 -0.8412 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6194 -0.3471 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1406 -0.6302 -1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6429 0.7743 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4482 0.8920 -2.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2502 0.1341 -1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4498 0.3377 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 0.1333 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 0.3023 1.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0503 -0.5781 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0130 -0.5114 1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 -1.6141 0.5441 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 0.6480 0.6604 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4453 0.7656 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1114 0.3119 0.1505 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0468 -0.9851 0.8502 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4084 -1.0377 1.3363 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6352 -2.4953 2.1400 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.4558 -3.4620 1.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1411 -3.1855 2.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 -2.1487 3.5939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8534 0.4123 -0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 1.2795 -0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 1.9764 0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9094 1.3513 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0830 2.2178 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9076 1.7847 -0.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5023 0.4398 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4520 0.2357 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6344 1.1166 -1.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4873 0.9520 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9491 -0.4792 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7797 -0.6850 0.8292 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9810 0.2210 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7726 -0.1398 -0.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8585 -0.0324 2.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3020 1.4072 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6483 1.6728 0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9825 1.1180 2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9338 -1.0413 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2083 -0.8246 1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4627 -1.9943 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5011 0.6891 -1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4792 -0.4959 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7745 -0.9843 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3920 -1.0393 -2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -1.2953 -0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4532 1.3843 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5721 1.2873 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2295 1.9984 -2.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7927 0.5520 -3.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4828 0.2267 -2.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4369 -0.9967 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0110 1.3998 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 -0.3594 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5442 -0.8837 0.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8709 0.9268 0.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8601 0.2465 2.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 1.3774 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5024 -0.2822 3.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -1.6518 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 0.1561 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3223 1.8285 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 1.0937 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5153 -1.0147 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0393 -1.8892 0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2538 -3.9994 3.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 -1.3970 3.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3284 1.7817 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1448 0.3185 -2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7459 2.2385 -2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7123 3.2577 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2912 1.8681 0.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7477 2.5202 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6951 -0.3552 -0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0637 0.2241 0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8763 0.4531 -2.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7743 -0.8086 -1.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3098 0.8409 -2.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4268 2.1916 -1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3487 1.6637 -0.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8322 1.1767 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5317 -0.6719 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0728 -1.1658 -0.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1508 -0.3196 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0608 -1.7480 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7429 1.2962 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2644 0.4077 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6400 -1.2241 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8320 0.1658 -0.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3844 -0.9836 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1606 -0.1879 2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5257 0.8249 2.1934 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 3 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 2 0 13 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 20 23 1 0 17 24 1 0 24 25 1 0 25 26 2 0 25 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 36 38 1 0 1 39 1 0 1 40 1 0 1 41 1 0 2 42 1 0 2 43 1 0 3 44 1 0 4 45 1 0 4 46 1 0 4 47 1 0 5 48 1 0 5 49 1 0 6 50 1 0 6 51 1 0 7 52 1 0 7 53 1 0 8 54 1 0 8 55 1 0 9 56 1 0 9 57 1 0 10 58 1 0 10 59 1 0 11 60 1 0 11 61 1 0 12 62 1 0 12 63 1 0 16 64 1 0 16 65 1 0 17 66 1 1 18 67 1 0 18 68 1 0 22 69 1 0 23 70 1 0 27 71 1 0 27 72 1 0 28 73 1 0 28 74 1 0 29 75 1 0 29 76 1 0 30 77 1 0 30 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 37 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 38 95 1 0 M END