HMDB0268302 RDKit 3D PA(i-21:0/18:1(12Z)-O(9S,10R)) 131131 0 0 0 0 0 0 0 0999 V2000 -16.3989 -0.7276 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.9737 -1.2195 0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1869 -0.1250 1.6595 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3993 1.1107 1.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8962 0.8725 1.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2172 2.1285 1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4601 2.3253 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1914 1.3161 -1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7069 0.9800 -1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3536 0.0149 -2.1002 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2906 -0.3480 -0.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9991 -0.7224 -0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7884 -0.0878 1.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7034 1.3669 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6858 2.1460 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2540 1.9613 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6036 0.6661 0.6155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1090 0.8584 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 -0.4133 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -1.2566 1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8071 -0.7695 -0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1049 -2.0046 -0.6052 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7562 -1.8607 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1439 -1.0496 -0.5153 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6165 -1.2392 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2279 -2.2421 1.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5756 -0.2780 1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9679 -0.8558 1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 0.0890 1.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9785 1.4080 1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 1.5923 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 1.4562 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3001 0.3163 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1291 -0.0818 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9967 1.0907 0.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9200 1.5650 -0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8932 0.5486 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8481 0.0265 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6728 1.1659 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6575 0.6849 1.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6193 -0.3270 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4141 0.2574 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3967 -0.7166 -0.7733 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4245 -1.2174 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3139 -2.1876 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3353 -0.1230 0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 -2.9096 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 -2.2851 -2.7817 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9480 -3.1870 -3.8758 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.5955 -2.8121 -5.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5444 -4.8229 -3.7091 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6359 -3.0355 -3.6516 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.7786 -1.5444 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2055 0.0295 -0.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.5225 -0.2596 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.5975 -2.1193 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.9147 -1.5406 0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.2853 0.0842 1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9063 -0.4342 2.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6531 1.8840 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.7375 1.5367 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6386 0.6259 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6135 -0.0089 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3742 2.9507 1.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9773 3.3098 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7348 0.3700 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5022 1.6881 -2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0928 1.8698 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1444 -1.0753 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0350 -1.8419 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1291 -0.6302 -0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0497 -0.6797 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7547 -0.3612 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7170 1.8035 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6123 1.6198 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8822 2.2034 -0.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8971 3.2369 0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9451 2.2849 1.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6974 2.7253 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 0.4816 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9040 -0.1946 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6363 1.6277 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 1.1541 2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 -2.5657 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 -1.4371 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -2.8866 -1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2954 -0.1690 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4587 0.7042 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 -1.8533 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 -0.9246 0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9185 -0.4392 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6313 0.2432 2.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 2.0891 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 1.8918 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3480 1.0528 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 2.6954 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 1.7523 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1055 2.3945 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7485 -0.5983 -1.6063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0420 0.4969 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6006 -0.5330 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8626 -0.8903 -0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5515 0.7792 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3376 1.9181 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3376 1.9307 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4877 2.4371 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3794 -0.2985 -1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5093 1.0508 -1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5335 -0.6724 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3318 -0.5412 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1722 1.7133 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0062 1.8940 0.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0525 0.1962 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2020 1.5146 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3364 -0.5559 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1098 -1.2511 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7315 0.5541 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9280 1.1659 0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8713 -1.6079 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8876 -0.2314 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9531 -1.8097 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6513 -2.9611 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 18.0463 -2.6819 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 17.7911 -1.6025 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 17.3642 0.6407 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0200 0.3223 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 18.3868 -0.4743 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3395 -3.8167 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -3.1665 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 -5.2668 -4.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9540 -2.2724 -4.1621 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 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 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 44 46 1 0 22 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 11 9 1 0 1 53 1 0 1 54 1 0 1 55 1 0 2 56 1 0 2 57 1 0 3 58 1 0 3 59 1 0 4 60 1 0 4 61 1 0 5 62 1 0 5 63 1 0 6 64 1 0 7 65 1 0 8 66 1 0 8 67 1 0 9 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 16 78 1 0 16 79 1 0 17 80 1 0 17 81 1 0 18 82 1 0 18 83 1 0 22 84 1 1 23 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 45122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 46127 1 0 47128 1 0 47129 1 0 51130 1 0 52131 1 0 M END