HMDB0095764 RDKit 3D TG(12:0/a-17:0/a-21:0)[rac] 161160 0 0 0 0 0 0 0 0999 V2000 5.9661 -2.8688 -1.3392 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7769 -3.7034 -2.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5691 -5.1303 -2.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3659 -5.9886 -3.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1350 -5.5881 -4.2522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0833 -6.5410 -5.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9680 -6.4431 -6.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 -5.2837 -7.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -3.9742 -6.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1233 -4.1112 -5.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6069 -2.8879 -5.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 -2.1300 -4.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7687 -2.2455 -4.3154 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 -1.2380 -3.1495 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1385 -0.5640 -2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 0.2996 -1.3022 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8345 0.9964 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4249 1.8201 0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4048 2.5024 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6009 2.3245 0.7969 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0662 3.3866 2.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 2.6103 3.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6508 3.4859 4.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4056 4.2801 4.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1329 3.4625 4.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0499 2.4695 5.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 1.5858 5.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5962 2.1072 5.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1044 3.0402 4.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0129 2.4556 3.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5388 3.3871 2.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 4.6911 2.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3787 5.6181 0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6263 6.9202 0.9721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 7.9017 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 9.2000 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8348 10.1995 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 11.4969 -0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3043 10.5305 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5735 11.1063 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 1.2557 -1.8168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5693 1.4016 -1.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8163 0.6232 -0.3076 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 2.3772 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2227 2.1856 -3.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2301 1.2170 -3.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 -0.2131 -3.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9519 -1.0021 -2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 -2.5164 -2.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 -3.2833 -1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 -3.1163 -0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -3.9207 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 -5.3756 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6549 -6.2318 1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 -6.2507 2.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8119 -6.6669 2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -6.4684 3.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 -6.0585 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4273 -6.1384 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2181 -1.8181 -1.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7156 -3.3251 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 -2.9128 -0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9113 -3.3063 -3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6873 -3.6308 -3.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4777 -5.5110 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 -5.2516 -1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 -6.1058 -4.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 -7.0166 -3.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 -5.7374 -3.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1742 -4.5392 -4.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0921 -6.6293 -5.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 -7.5730 -4.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 -7.3428 -7.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0278 -6.7796 -5.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4643 -5.0941 -7.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7746 -5.5638 -7.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1015 -3.3818 -6.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8971 -3.3168 -7.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 -4.5236 -6.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -4.9152 -4.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 -2.1934 -5.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2739 -3.1595 -4.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8907 -1.2981 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 0.0542 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -0.2933 -0.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6051 0.2706 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 1.6696 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8273 4.1944 2.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0926 3.9038 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9805 2.1821 3.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 1.7277 3.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7338 2.9358 5.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 4.2341 4.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4426 5.0920 3.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 4.7867 5.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0546 3.0512 3.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6744 4.2333 4.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8794 1.8049 5.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 2.9821 6.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1847 0.7871 6.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 0.9182 4.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3258 1.2205 5.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7829 2.5338 6.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2620 3.0582 4.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8609 4.0929 4.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6868 1.5529 3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 2.1098 2.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4348 2.8906 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6209 3.6091 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8980 5.2627 2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 4.5774 1.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 5.0838 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4634 5.7326 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5409 6.7046 0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 7.3544 1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1738 8.1472 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0521 7.5073 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4089 9.6623 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2649 9.0446 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6937 9.8072 -2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7565 12.3741 -0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4059 11.5159 -0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5233 11.7235 -1.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9659 9.6753 -1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5047 11.3347 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 12.0439 0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6007 11.3523 1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 10.4039 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 3.3700 -1.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2526 2.6090 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 3.2312 -3.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 2.2572 -3.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 1.4835 -2.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7486 1.5504 -4.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -0.6255 -4.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -0.5502 -3.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8664 -0.9809 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6557 -0.7831 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1511 -2.6909 -2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3806 -2.7743 -3.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2153 -4.3521 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6957 -2.9159 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4067 -2.0467 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7551 -3.4096 -1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 -3.6642 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3911 -3.5420 1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1911 -5.6812 -0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8298 -5.4488 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -6.0071 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9077 -7.2877 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9285 -6.8743 3.4814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -5.2296 3.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9097 -7.8021 2.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 -6.7088 4.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3841 -7.1237 3.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -5.4247 3.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7480 -6.5664 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9733 -4.9713 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 -5.1643 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 -6.3746 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 -6.9779 -0.3317 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 1 0 19 20 2 0 19 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 39 40 1 0 16 41 1 0 41 42 1 0 42 43 2 0 42 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 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 1 60 1 0 1 61 1 0 1 62 1 0 2 63 1 0 2 64 1 0 3 65 1 0 3 66 1 0 4 67 1 0 4 68 1 0 5 69 1 0 5 70 1 0 6 71 1 0 6 72 1 0 7 73 1 0 7 74 1 0 8 75 1 0 8 76 1 0 9 77 1 0 9 78 1 0 10 79 1 0 10 80 1 0 11 81 1 0 11 82 1 0 15 83 1 0 15 84 1 0 16 85 1 1 17 86 1 0 17 87 1 0 21 88 1 0 21 89 1 0 22 90 1 0 22 91 1 0 23 92 1 0 23 93 1 0 24 94 1 0 24 95 1 0 25 96 1 0 25 97 1 0 26 98 1 0 26 99 1 0 27100 1 0 27101 1 0 28102 1 0 28103 1 0 29104 1 0 29105 1 0 30106 1 0 30107 1 0 31108 1 0 31109 1 0 32110 1 0 32111 1 0 33112 1 0 33113 1 0 34114 1 0 34115 1 0 35116 1 0 35117 1 0 36118 1 0 36119 1 0 37120 1 0 38121 1 0 38122 1 0 38123 1 0 39124 1 0 39125 1 0 40126 1 0 40127 1 0 40128 1 0 44129 1 0 44130 1 0 45131 1 0 45132 1 0 46133 1 0 46134 1 0 47135 1 0 47136 1 0 48137 1 0 48138 1 0 49139 1 0 49140 1 0 50141 1 0 50142 1 0 51143 1 0 51144 1 0 52145 1 0 52146 1 0 53147 1 0 53148 1 0 54149 1 0 54150 1 0 55151 1 0 55152 1 0 56153 1 0 57154 1 0 57155 1 0 57156 1 0 58157 1 0 58158 1 0 59159 1 0 59160 1 0 59161 1 0 M END