HMDB0115861 RDKit 3D PA(i-21:0/12:0) 116115 0 0 0 0 0 0 0 0999 V2000 -16.8990 1.6256 2.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6857 0.6884 2.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6456 0.1441 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5059 -0.8123 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2062 -0.0393 0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0115 -0.9109 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7469 -0.1318 0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5738 1.0668 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3040 1.8041 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1307 0.9088 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8138 1.6076 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7148 0.6399 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9260 -0.5514 -0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3724 0.9966 0.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 0.0309 -0.1240 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4064 -0.0548 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3825 -0.9905 0.8272 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5261 -2.3174 0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 -2.7845 0.4856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 -3.1902 0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3168 -2.8728 -0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8730 -1.4924 -1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9339 -1.3064 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0361 -2.2823 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1021 -2.0570 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6875 -0.6635 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3102 -0.3496 -0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4084 -1.3068 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4995 -1.2352 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6287 -2.1975 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7498 -2.1688 0.8989 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4171 -0.8124 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9724 -0.3945 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6473 0.9538 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7866 0.9328 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4892 2.2563 0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0749 2.7486 -0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0868 1.8695 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7245 4.1059 -0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 0.5496 -1.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7211 0.5661 -2.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1442 1.1241 -3.8399 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4251 0.1590 -4.9525 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 1.4202 -3.7074 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8954 2.5893 -4.2071 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8339 2.1847 3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7527 2.3678 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8284 1.0606 1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8208 1.3445 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7772 -0.1125 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4838 1.0084 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.6164 -0.3567 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5590 -1.1076 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5175 -1.6777 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2445 0.8109 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2200 0.2460 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9576 -1.3027 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0244 -1.7943 1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9145 -0.8747 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7094 0.1191 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4580 1.7338 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4618 0.7054 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2089 2.6409 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3162 2.2285 1.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1567 0.0533 0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0813 0.4559 -1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8246 1.8549 1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7090 2.5416 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -0.9366 -0.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0044 0.9559 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 -0.3893 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7064 -4.2398 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3512 -3.1069 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1223 -3.5993 -1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4529 -3.0615 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -1.3810 -2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 -0.6760 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 -1.3909 1.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2543 -0.2456 -0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -3.3092 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4056 -2.2061 -1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8504 -2.8407 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 -2.1693 1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8910 0.0842 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4291 -0.5736 1.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5541 -0.2938 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 0.6881 -0.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 -1.0410 -1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9932 -2.3342 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8479 -0.1855 0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 -1.5902 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0085 -2.0655 -1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1957 -3.2202 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3635 -2.4666 1.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5103 -2.8937 0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2599 -0.9452 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7434 -0.0389 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1875 -0.4080 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7660 -1.1125 -0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9204 1.3528 -1.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8481 1.6589 0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3366 0.7660 1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4717 0.0756 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7511 2.9949 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2660 2.1549 1.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2694 2.9649 -1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0265 0.8134 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1214 2.2077 -0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0681 1.9432 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4275 4.4841 0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5211 4.8471 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8312 3.9586 -0.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 -0.1275 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3462 1.6039 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 0.7721 -4.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 2.5268 -4.2624 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 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 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 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 37 39 1 0 15 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 42 45 1 0 1 46 1 0 1 47 1 0 1 48 1 0 2 49 1 0 2 50 1 0 3 51 1 0 3 52 1 0 4 53 1 0 4 54 1 0 5 55 1 0 5 56 1 0 6 57 1 0 6 58 1 0 7 59 1 0 7 60 1 0 8 61 1 0 8 62 1 0 9 63 1 0 9 64 1 0 10 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 15 69 1 6 16 70 1 0 16 71 1 0 20 72 1 0 20 73 1 0 21 74 1 0 21 75 1 0 22 76 1 0 22 77 1 0 23 78 1 0 23 79 1 0 24 80 1 0 24 81 1 0 25 82 1 0 25 83 1 0 26 84 1 0 26 85 1 0 27 86 1 0 27 87 1 0 28 88 1 0 28 89 1 0 29 90 1 0 29 91 1 0 30 92 1 0 30 93 1 0 31 94 1 0 31 95 1 0 32 96 1 0 32 97 1 0 33 98 1 0 33 99 1 0 34100 1 0 34101 1 0 35102 1 0 35103 1 0 36104 1 0 36105 1 0 37106 1 0 38107 1 0 38108 1 0 38109 1 0 39110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 44115 1 0 45116 1 0 M END