HMDB0115891 RDKit 3D PA(i-22:0/12:0) 119118 0 0 0 0 0 0 0 0999 V2000 15.5574 -0.7536 4.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2688 -0.9427 2.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3899 -2.1658 2.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0624 -2.4121 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3329 -1.2327 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0152 -0.9737 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4012 0.2295 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0748 0.5635 1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5417 1.7778 0.3576 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3259 1.5129 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3440 0.4457 -1.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9649 0.7912 -0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7117 1.8262 -0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8955 -0.0523 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 0.2533 -0.7693 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9961 -0.8110 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6971 -0.5180 0.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2516 0.5488 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 1.3502 1.5917 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8512 0.8143 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1117 -0.1488 1.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1235 -0.1656 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1056 -1.1088 -1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 -0.7314 -0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5115 -1.6672 -1.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9462 -1.3505 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2739 0.0323 -1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6509 0.5404 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7612 -0.0253 -1.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0661 -1.4653 -1.7955 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3200 -1.8179 -2.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5591 -1.1481 -2.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9018 -1.4704 -0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1830 -0.7749 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0123 0.6940 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.1633 1.4615 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4578 1.5645 1.6162 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6235 0.4448 2.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0762 1.1570 3.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2878 -0.1716 3.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6679 0.5298 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1362 1.5868 -2.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0992 1.8752 -4.0290 P 0 0 0 0 0 5 0 0 0 0 0 0 3.7335 1.2456 -5.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9246 3.5179 -4.3555 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 1.1171 -3.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 15.7306 0.3259 4.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4842 -1.3115 4.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7137 -1.1057 4.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7842 -0.0224 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2100 -1.0895 2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4833 -2.1071 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9908 -3.0298 2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9754 -2.6635 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3940 -3.2898 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9022 -0.3040 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0561 -1.4729 -0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3412 -1.8338 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1748 -0.7674 2.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0292 1.1318 0.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2998 -0.0107 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3780 -0.2826 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2380 0.8465 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3821 2.5345 0.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 2.2491 0.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2595 1.3497 -1.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9074 2.4673 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6350 -0.5648 -1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2463 0.4428 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6384 1.2000 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6568 -0.9539 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9381 -1.7782 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6081 1.8331 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7445 0.8647 2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1157 -1.1564 1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1390 0.1898 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3336 0.8799 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8654 -0.4051 -0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9080 -2.1647 -0.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0951 -0.9526 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 0.3244 -0.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6084 -0.8582 0.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4867 -1.4965 -2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2681 -2.7256 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 -1.3585 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6149 -2.1554 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5285 0.7427 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 0.2077 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6047 1.6525 -1.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8550 0.5443 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7429 0.5236 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5932 0.3222 -2.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0674 -1.9851 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2613 -1.9676 -2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1648 -1.5203 -3.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4192 -2.9177 -2.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4006 -1.5837 -2.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4941 -0.0778 -2.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0894 -1.0393 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0228 -2.5307 -0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4513 -1.2543 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9458 -1.1060 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0389 1.0291 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8455 1.0179 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1486 2.5312 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1321 1.0837 -0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6792 2.2912 2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3875 2.2594 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2939 -0.3636 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0514 0.3571 4.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0847 1.5241 3.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3157 1.9476 4.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4512 0.1601 2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3834 -1.2893 3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0539 0.1565 4.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7185 0.9110 -1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5072 -0.3423 -2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5536 4.0714 -3.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 1.8220 -3.5481 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 38 39 1 0 38 40 1 0 15 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 43 46 1 0 1 47 1 0 1 48 1 0 1 49 1 0 2 50 1 0 2 51 1 0 3 52 1 0 3 53 1 0 4 54 1 0 4 55 1 0 5 56 1 0 5 57 1 0 6 58 1 0 6 59 1 0 7 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 15 70 1 1 16 71 1 0 16 72 1 0 20 73 1 0 20 74 1 0 21 75 1 0 21 76 1 0 22 77 1 0 22 78 1 0 23 79 1 0 23 80 1 0 24 81 1 0 24 82 1 0 25 83 1 0 25 84 1 0 26 85 1 0 26 86 1 0 27 87 1 0 27 88 1 0 28 89 1 0 28 90 1 0 29 91 1 0 29 92 1 0 30 93 1 0 30 94 1 0 31 95 1 0 31 96 1 0 32 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 34101 1 0 34102 1 0 35103 1 0 35104 1 0 36105 1 0 36106 1 0 37107 1 0 37108 1 0 38109 1 0 39110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 40115 1 0 41116 1 0 41117 1 0 45118 1 0 46119 1 0 M END