HMDB0071811 RDKit 3D TG(10:0/10:0/21:0) 134133 0 0 0 0 0 0 0 0999 V2000 15.1879 2.3428 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1581 2.7821 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5434 2.2107 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6228 0.7706 -1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5473 -0.1849 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4396 -0.1734 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3954 0.8793 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3498 0.8413 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3126 1.8849 0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2883 1.9269 1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5878 0.6442 1.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8323 0.0718 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7220 0.9201 -0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0169 0.1986 -1.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4270 -1.1161 -1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 -0.9669 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 -0.1671 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4084 -0.7870 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -2.1599 -0.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 -2.0876 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1783 -1.2537 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5317 -1.0401 -1.2637 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -0.6690 0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1033 0.1303 0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2782 -0.5441 0.1207 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2887 0.4201 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 1.2181 0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7589 2.3090 1.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5889 2.7517 1.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7871 2.9970 1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2865 4.3147 2.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9310 5.2697 1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1137 5.5589 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7045 6.5081 -0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8361 6.8419 -1.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9899 7.5427 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8076 8.9070 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8520 9.0997 0.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 -1.4779 0.9801 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 -2.7788 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0520 -3.1248 -0.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8809 -3.5949 1.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6482 -4.7862 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 -5.7854 0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7796 -6.9951 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9612 -6.5569 -0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8543 -7.7403 -1.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3454 -8.3826 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2680 -9.5421 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4615 -10.5176 -0.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1544 2.7745 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2116 1.2491 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8902 2.7975 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1749 2.6444 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3408 3.9052 0.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7951 2.6075 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5116 2.7171 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3437 0.3327 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2912 0.6028 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0760 -0.1946 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0119 -1.2401 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8212 -0.0869 0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8872 -1.1613 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7859 0.4999 -1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7520 1.8680 -0.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8516 1.0261 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9224 -0.1856 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7781 2.8959 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9007 1.6326 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8562 2.1380 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5439 2.7438 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3591 -0.1371 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9307 0.6767 2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5446 -0.2408 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4157 -0.9116 0.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 1.1683 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1493 1.8488 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8152 -0.0328 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2923 0.8497 -1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 -1.6200 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 -1.7829 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 -1.9715 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9181 -0.4782 0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5817 -0.0783 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4523 0.8656 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5671 -0.1490 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -0.9036 -2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7049 -2.8788 -0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3252 -2.5492 -1.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4905 -1.6973 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3913 -3.1104 0.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3304 0.5503 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8382 1.0145 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0129 -1.1673 -0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 -0.1555 -1.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6615 1.0401 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9954 2.3449 2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6620 3.1814 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1370 4.7854 3.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4492 4.2534 3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6696 6.2393 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0571 4.9817 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3999 4.6100 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0041 5.8961 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9415 5.9413 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 7.3989 -0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2067 5.9339 -2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3941 7.4854 -2.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3764 6.9036 -0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8144 7.5617 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8140 9.3360 -0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4887 9.6446 -1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8697 9.5199 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7949 8.2153 1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2336 9.9290 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5738 -2.9664 2.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1215 -3.9635 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0505 -5.3268 2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5201 -4.3670 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 -5.3353 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -6.1242 0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9723 -7.5528 1.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1408 -7.6467 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6603 -6.0531 -1.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5692 -5.8182 -0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3120 -8.4850 -1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6963 -7.3479 -1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4678 -8.7738 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8932 -7.6190 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6278 -10.0206 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1069 -9.0936 -0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3980 -10.1651 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9940 -11.5025 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4300 -10.6263 -0.5657 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 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 2 0 28 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 25 39 1 0 39 40 1 0 40 41 2 0 40 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 48 49 1 0 49 50 1 0 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 9 69 1 0 10 70 1 0 10 71 1 0 11 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 19 88 1 0 19 89 1 0 20 90 1 0 20 91 1 0 24 92 1 0 24 93 1 0 25 94 1 6 26 95 1 0 26 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 37111 1 0 37112 1 0 38113 1 0 38114 1 0 38115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 49130 1 0 49131 1 0 50132 1 0 50133 1 0 50134 1 0 M END