HMDB0043515 RDKit 3D TG(15:0/20:4(5Z,8Z,11Z,14Z)/22:0) 174173 0 0 0 0 0 0 0 0999 V2000 -2.0781 2.6616 9.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6785 2.9240 9.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 4.0771 8.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5487 4.4416 7.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 3.2910 7.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 2.8619 5.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7236 2.8802 4.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1034 3.3260 4.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7877 2.1672 3.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2391 2.1592 2.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1407 3.3292 1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5595 3.6185 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 3.5451 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 3.1620 -1.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6251 1.9258 -1.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0070 1.9064 -3.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0060 3.1022 -3.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1067 3.1430 -5.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2265 2.1350 -6.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8777 0.7497 -5.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2018 -0.0439 -6.9639 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2640 0.1606 -4.9140 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 -1.2801 -5.0224 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7282 -1.9235 -3.8904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1203 -1.5192 -2.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6455 -2.0395 -1.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -2.8132 -1.5573 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -1.7185 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8757 -2.4225 0.9431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3555 -2.1934 2.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1601 -2.8736 3.3579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4225 -4.3108 3.3618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4943 -5.4000 3.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 -5.8639 2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -5.0112 2.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 -5.8210 1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8059 -4.9972 0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6322 -4.5060 1.9677 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -3.6795 1.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6536 -3.1778 2.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7891 -2.3692 2.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5009 -1.4123 -4.9976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9731 -2.6203 -5.1838 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9205 -3.8142 -4.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4889 -3.9758 -3.4704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1523 -4.9491 -5.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 -4.6135 -5.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 -4.5525 -3.5532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 -4.1436 -3.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3154 -2.7183 -3.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -2.2195 -3.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8709 -0.7430 -4.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 -0.5725 -5.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6877 0.7491 -6.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8464 1.8744 -5.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0134 2.4494 -4.2865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3823 2.9729 -4.1359 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9104 3.5028 -2.8895 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2475 4.5857 -2.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 4.1195 -1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2913 5.2266 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0459 4.8253 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0391 3.8645 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5580 2.5023 0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9807 1.6011 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 1.2912 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 3.5434 10.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6980 2.4385 9.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0936 1.7464 10.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2621 2.0036 8.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 3.2891 10.2479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6041 3.9662 7.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 4.9636 9.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 5.3342 7.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 4.7239 8.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 2.4111 7.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 3.6222 6.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 2.5246 6.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 2.5489 3.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 3.7029 5.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9261 4.1363 3.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8976 1.2669 4.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7275 1.2398 2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4478 3.1713 0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 4.2657 2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1987 3.9043 1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 3.7856 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 4.0236 -1.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1379 2.8760 -0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6464 1.0100 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 0.9587 -3.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0811 3.1850 -4.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0157 4.0658 -3.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3153 4.1553 -5.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0348 3.3007 -4.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6891 2.4773 -7.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3324 2.1192 -6.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4007 -1.6541 -5.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 -1.4001 -3.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8871 -2.9978 -3.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 -2.1248 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0115 -0.6420 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 -2.0237 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9048 -3.4995 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5028 -1.0590 2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2820 -2.3052 2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7897 -2.5228 4.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1831 -2.3166 3.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -4.4644 4.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1985 -4.5270 2.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1614 -6.3461 3.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 -5.3024 4.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0106 -6.8236 3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9531 -6.3497 1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7600 -4.5871 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6891 -4.1966 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 -6.0957 0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0524 -6.7390 1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 -4.1240 0.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4534 -5.6267 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1085 -3.8631 2.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1089 -5.3459 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4558 -2.7972 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4539 -4.2672 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0608 -4.0761 3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0032 -2.6284 3.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 -3.0441 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4964 -1.7661 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1780 -1.6539 2.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0873 -0.6049 -5.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2411 -1.0223 -3.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 -5.0163 -6.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3309 -5.8970 -4.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9140 -5.4352 -5.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 -3.6532 -5.5003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 -3.7974 -3.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 -5.5195 -3.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3108 -4.1711 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7991 -4.8409 -3.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5748 -2.0793 -3.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1095 -2.6964 -4.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4260 -2.8710 -4.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8985 -2.3015 -2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9124 -0.4770 -3.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2088 -0.1892 -3.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2853 -1.2734 -5.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 -1.0364 -5.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 1.0888 -6.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 0.5408 -7.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9912 2.7369 -6.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7415 1.6388 -5.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 3.3521 -4.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6477 1.8354 -3.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0690 2.0861 -4.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 3.7180 -4.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0060 3.7940 -3.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0917 2.6030 -2.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9679 4.8873 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1065 5.5203 -2.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 3.8424 -2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2526 3.2589 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0223 5.7566 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0336 6.0016 -1.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 4.5884 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 5.7920 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9910 3.8125 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 4.3502 1.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 1.9962 1.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 2.3617 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1505 1.9297 -1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5608 0.6356 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4377 0.3356 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 2.0382 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0652 1.0290 -0.9309 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 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 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 23 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 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 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 65 66 1 0 1 67 1 0 1 68 1 0 1 69 1 0 2 70 1 0 2 71 1 0 3 72 1 0 3 73 1 0 4 74 1 0 4 75 1 0 5 76 1 0 5 77 1 0 6 78 1 0 7 79 1 0 8 80 1 0 8 81 1 0 9 82 1 0 10 83 1 0 11 84 1 0 11 85 1 0 12 86 1 0 13 87 1 0 14 88 1 0 14 89 1 0 15 90 1 0 16 91 1 0 17 92 1 0 17 93 1 0 18 94 1 0 18 95 1 0 19 96 1 0 19 97 1 0 23 98 1 6 24 99 1 0 24100 1 0 28101 1 0 28102 1 0 29103 1 0 29104 1 0 30105 1 0 30106 1 0 31107 1 0 31108 1 0 32109 1 0 32110 1 0 33111 1 0 33112 1 0 34113 1 0 34114 1 0 35115 1 0 35116 1 0 36117 1 0 36118 1 0 37119 1 0 37120 1 0 38121 1 0 38122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 41129 1 0 42130 1 0 42131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 48136 1 0 48137 1 0 49138 1 0 49139 1 0 50140 1 0 50141 1 0 51142 1 0 51143 1 0 52144 1 0 52145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 59158 1 0 59159 1 0 60160 1 0 60161 1 0 61162 1 0 61163 1 0 62164 1 0 62165 1 0 63166 1 0 63167 1 0 64168 1 0 64169 1 0 65170 1 0 65171 1 0 66172 1 0 66173 1 0 66174 1 0 M END