HMDB0056310 RDKit 3D DG(20:2n6/0:0/20:3n6) 122121 0 0 0 0 0 0 0 0999 V2000 -20.1032 0.3958 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.0371 1.1674 1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.9834 1.5986 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3089 0.4205 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2873 1.0513 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5282 0.0581 -2.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2355 -0.0481 -2.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4223 0.7993 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4406 1.6101 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1616 1.5727 -1.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5438 0.6396 -0.7366 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6425 -0.2316 -1.4878 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3523 -0.3671 -1.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6538 0.4058 -0.2703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9801 -0.4564 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9296 -1.3552 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 -0.5770 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7431 -1.4600 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1055 -2.2934 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5544 -1.4030 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2078 -1.0987 2.2075 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2625 -0.8642 1.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7814 -0.0007 2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5722 0.5363 1.8087 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5506 1.2783 0.6145 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5802 -0.5745 1.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 -0.0128 1.5383 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 0.7756 2.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7544 0.9656 3.6083 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 1.3947 2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 1.0605 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 1.6980 0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6615 1.2609 1.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9259 -0.2222 1.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3904 -0.6049 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6929 -2.0607 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7658 -2.5485 0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0950 -1.8431 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0928 -2.3853 1.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1975 -2.9460 1.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6139 -3.1209 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8942 -2.4188 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0389 -1.4456 -1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9704 -0.9320 -1.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7105 0.5560 -1.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9653 1.3712 -1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6768 2.8393 -1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 15.8869 3.6895 -1.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.0930 0.6407 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.1471 0.6553 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.9183 -0.6827 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6667 0.5986 2.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.5156 2.1022 1.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2072 2.2449 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.5088 2.1876 -0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8704 -0.2870 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1173 -0.1014 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7553 1.8788 -0.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9628 1.5562 -2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0966 -0.6162 -2.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7386 -0.8127 -2.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9630 0.0693 -0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.9971 1.4725 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8066 2.3354 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4853 2.2431 -2.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9886 1.3396 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2300 0.1225 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1056 -0.8401 -2.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7753 -1.0725 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8131 0.9410 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1992 1.2320 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4556 0.2490 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6913 -1.0039 1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3353 -2.1492 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5217 -1.9395 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1314 0.0958 -1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 0.1333 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9593 -0.9103 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2228 -2.1252 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8972 -2.9724 0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2791 -2.9224 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8646 -0.5389 3.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5311 0.8315 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7863 1.2750 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9397 0.6880 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 -1.2984 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 -1.0788 2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6684 2.5004 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 0.9866 3.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 -0.0305 0.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5351 1.4813 0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9178 1.5314 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4616 2.7981 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4901 1.6230 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6137 1.7530 1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6628 -0.4683 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9635 -0.7200 1.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1867 0.0742 -0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5098 -0.4047 -0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7677 -2.6235 0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0001 -2.2478 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9454 -3.6308 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4731 -2.5201 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8980 -0.7815 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3995 -1.7370 -0.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9330 -2.3319 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9070 -3.3339 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8433 -2.9691 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8885 -4.2321 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8047 -2.6900 0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0268 -0.9415 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2621 -0.9466 -3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0030 -1.4114 -1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3872 0.6885 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9263 0.8869 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7537 1.0752 -1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2825 1.2533 -3.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3365 2.9672 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8722 3.1583 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6631 3.5387 -1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2716 3.5292 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5395 4.7604 -1.9033 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 1 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 24 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 38 39 1 0 39 40 2 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 7 61 1 0 8 62 1 0 8 63 1 0 9 64 1 0 10 65 1 0 11 66 1 0 11 67 1 0 12 68 1 0 13 69 1 0 14 70 1 0 14 71 1 0 15 72 1 0 15 73 1 0 16 74 1 0 16 75 1 0 17 76 1 0 17 77 1 0 18 78 1 0 18 79 1 0 19 80 1 0 19 81 1 0 23 82 1 0 23 83 1 0 24 84 1 1 25 85 1 0 26 86 1 0 26 87 1 0 30 88 1 0 30 89 1 0 31 90 1 0 31 91 1 0 32 92 1 0 32 93 1 0 33 94 1 0 33 95 1 0 34 96 1 0 34 97 1 0 35 98 1 0 35 99 1 0 36100 1 0 36101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 40107 1 0 41108 1 0 41109 1 0 42110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 48122 1 0 M END