HMDB0114907 RDKit 3D PA(18:1(11Z)/20:1(11Z)) 127126 0 0 0 0 0 0 0 0999 V2000 -13.0244 4.7458 2.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0670 3.3254 2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6327 2.4387 1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7087 1.0031 2.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3429 0.5005 2.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3762 -0.9609 2.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9911 -1.3659 3.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3980 -2.3444 2.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0393 -3.1356 1.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2967 -2.9672 0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8891 -3.4744 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1677 -3.3008 -1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0436 -1.8726 -1.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3890 -1.7331 -2.9281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0479 -2.3046 -3.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9611 -1.7669 -2.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7192 -2.5065 -2.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 -2.1450 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5765 -1.3170 -0.9057 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2774 -2.6754 -2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 -2.4540 -1.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3178 -0.9674 -1.6840 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1957 -0.5298 -3.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 -0.6639 -3.5901 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2898 -0.1970 -5.1773 P 0 0 0 0 0 5 0 0 0 0 0 0 -0.0935 0.6559 -5.5832 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3371 -1.5032 -6.2479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 0.7213 -5.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6160 -0.8030 -1.1780 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 -0.1222 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2141 0.4686 0.6222 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 -0.0470 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 1.3109 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9578 1.6743 -1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 2.9504 -1.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9739 3.1683 -1.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8144 3.0892 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 3.9846 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4656 3.8242 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4527 2.4258 2.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 2.3167 3.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4827 1.4967 3.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7684 0.5468 2.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1179 0.8310 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4644 -0.1095 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6054 -1.5332 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5746 -1.9677 1.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0130 -1.7311 1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5160 -0.3385 1.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0465 -0.3877 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4175 5.4182 2.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9664 4.9840 1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6260 4.8122 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0547 3.0256 2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7135 3.2976 3.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.6325 2.8077 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9356 2.5394 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.0944 0.3954 1.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3584 0.8883 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7205 0.5502 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8635 1.0583 3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8639 -1.5435 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9559 -1.0160 3.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3979 -0.8344 3.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3374 -2.5995 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8828 -4.2327 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1098 -2.9996 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3239 -1.8847 -0.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8372 -3.4935 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8618 -4.5306 0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3029 -2.8389 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1941 -3.8159 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7428 -3.8847 -1.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6026 -1.2280 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0926 -1.4633 -1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 -2.1430 -3.7303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3209 -0.6358 -3.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0480 -3.4298 -2.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6442 -2.1481 -4.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1510 -1.9796 -1.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8061 -0.6739 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5779 -2.3683 -3.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9539 -3.6082 -2.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7717 -3.0500 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 -2.7586 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4022 -0.4074 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5038 0.5323 -3.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 -1.0700 -3.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5092 -2.3171 -5.6945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 0.1282 -5.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5185 -0.1808 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0276 -0.8802 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5984 2.0406 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1404 1.2376 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 0.8553 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8640 1.5682 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1759 3.0631 -2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0240 3.7976 -1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4171 2.4032 -2.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1526 4.1612 -2.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0567 2.0533 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 3.5003 -1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4770 3.7946 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4342 5.0316 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4872 4.0463 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2302 4.5296 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5664 1.7084 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4701 2.2277 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3197 3.0057 4.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1644 1.5256 4.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9778 0.3385 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9415 -0.4513 2.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1132 1.8660 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8867 0.8583 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5114 -0.0872 -0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2395 0.2939 -0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5722 -2.0055 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9003 -2.0691 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4559 -3.1047 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3005 -1.6052 2.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4048 -2.2434 0.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5702 -2.2495 2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3086 0.2006 2.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1790 0.2851 0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4671 0.6228 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2929 -0.9031 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 16.4168 -0.9706 2.1789 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 2 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 2 0 18 20 1 0 20 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 25 28 1 0 22 29 1 0 29 30 1 0 30 31 2 0 30 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 2 0 42 43 1 0 43 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 1 51 1 0 1 52 1 0 1 53 1 0 2 54 1 0 2 55 1 0 3 56 1 0 3 57 1 0 4 58 1 0 4 59 1 0 5 60 1 0 5 61 1 0 6 62 1 0 6 63 1 0 7 64 1 0 8 65 1 0 9 66 1 0 9 67 1 0 10 68 1 0 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 12 73 1 0 13 74 1 0 13 75 1 0 14 76 1 0 14 77 1 0 15 78 1 0 15 79 1 0 16 80 1 0 16 81 1 0 17 82 1 0 17 83 1 0 21 84 1 0 21 85 1 0 22 86 1 1 23 87 1 0 23 88 1 0 27 89 1 0 28 90 1 0 32 91 1 0 32 92 1 0 33 93 1 0 33 94 1 0 34 95 1 0 34 96 1 0 35 97 1 0 35 98 1 0 36 99 1 0 36100 1 0 37101 1 0 37102 1 0 38103 1 0 38104 1 0 39105 1 0 39106 1 0 40107 1 0 40108 1 0 41109 1 0 42110 1 0 43111 1 0 43112 1 0 44113 1 0 44114 1 0 45115 1 0 45116 1 0 46117 1 0 46118 1 0 47119 1 0 47120 1 0 48121 1 0 48122 1 0 49123 1 0 49124 1 0 50125 1 0 50126 1 0 50127 1 0 M END