HMDB0093872 RDKit 3D DG(17:0/i-22:0/0:0) 129128 0 0 0 0 0 0 0 0999 V2000 -15.0883 0.8305 1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1807 0.0490 2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7786 -0.1754 2.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.5630 -0.9100 0.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0087 -0.3927 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6050 0.8608 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2572 1.2400 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1179 1.4611 -0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5118 0.4498 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0402 -0.7914 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0004 -0.3441 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3893 -1.3867 -2.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6710 -2.5460 -1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4459 -2.5874 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3158 -2.1568 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5488 -0.8028 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7183 0.2610 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 1.4512 0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9117 0.0179 -0.8756 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1013 0.9802 -1.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0487 1.4766 -0.5035 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1748 2.5106 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 1.9868 -2.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 0.3643 -0.1025 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1500 -0.0939 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7432 0.5420 2.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3222 -1.3037 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 -1.7155 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5257 -0.6527 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3143 -1.0879 -1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -0.0439 -1.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 0.1747 -0.5189 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 1.1838 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3085 1.3838 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0103 0.1042 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9695 0.2384 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0339 1.2330 1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0190 1.4073 2.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7675 0.2805 3.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6997 -0.5712 2.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4513 -1.5045 1.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9359 -1.1160 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7692 -0.0668 -0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1843 -0.5579 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9405 0.5645 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9288 1.7954 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3368 0.1472 -2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7376 0.2092 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6128 1.6784 1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.8812 1.3407 2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6117 -0.9433 2.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1319 0.5998 3.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3028 -0.8125 2.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1682 0.7685 2.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5682 -1.4245 0.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2356 -1.8768 1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6978 -1.2142 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1480 -0.5353 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2233 0.9059 -2.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0987 1.7702 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3898 2.2508 -2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9577 0.5930 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2409 1.9559 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3844 2.3521 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5260 0.9134 0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0731 0.2284 1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5577 -1.4521 0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8591 -1.3639 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3073 0.3695 -0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5501 0.3451 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6384 -0.8141 -2.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1564 -1.6917 -3.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4238 -3.1595 -2.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4229 -3.3306 -1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5919 -2.0592 -1.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0266 -3.6915 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2500 -2.4377 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9341 -2.8478 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1916 -0.8240 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5587 -0.4244 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7071 1.8128 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 0.4973 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5351 1.9905 0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4397 2.8613 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8104 3.3795 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7983 2.5051 -3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -1.1331 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0306 -2.1238 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 -1.8852 -0.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 -2.6294 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 -0.4239 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9779 0.2690 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 -1.2063 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 -2.0804 -1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8521 -0.3324 -2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.9336 -1.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6982 0.6637 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6630 -0.7821 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9578 0.8014 -1.7283 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9280 2.1369 -1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 2.1628 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7803 1.8148 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3125 -0.7446 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5992 -0.2332 -0.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3805 -0.7643 2.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4414 0.6015 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4341 2.2489 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4888 1.2293 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7932 2.1521 2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5726 2.0478 3.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3176 0.7057 4.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0432 -0.4326 3.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6107 0.1163 2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2123 -1.2221 3.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3789 -2.1698 1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7249 -2.3051 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8743 -0.9130 -0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0525 -2.0648 -0.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3096 0.2110 -1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8298 0.8553 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6711 -0.8893 -0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1351 -1.3979 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3538 0.8110 -2.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7135 1.4868 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9537 2.2475 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2333 2.5722 -1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4589 -0.9197 -1.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4830 0.3211 -3.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0439 0.8010 -1.4711 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 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 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 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 44 45 1 0 45 46 1 0 45 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 9 66 1 0 10 67 1 0 10 68 1 0 11 69 1 0 11 70 1 0 12 71 1 0 12 72 1 0 13 73 1 0 13 74 1 0 14 75 1 0 14 76 1 0 15 77 1 0 15 78 1 0 16 79 1 0 16 80 1 0 20 81 1 0 20 82 1 0 21 83 1 1 22 84 1 0 22 85 1 0 23 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 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 46124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 47129 1 0 M END