HMDB0112569 RDKit 3D PS(20:2(11Z,14Z)/15:0) 129128 0 0 0 0 0 0 0 0999 V2000 17.0607 3.5822 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7538 4.3672 0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8265 3.6179 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4821 4.2830 1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7418 4.4117 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5638 3.0365 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4062 2.4850 -0.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0773 3.1413 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3364 3.1638 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1623 2.5813 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4951 1.8836 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2984 0.3995 -1.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6194 -0.2036 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2379 0.3506 0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3820 0.0400 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 0.5119 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4024 -0.1467 0.6373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -1.6259 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7576 -2.3335 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2863 -2.1489 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -1.3376 0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5122 -2.8639 -1.3581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -2.8815 -1.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -3.2500 -0.1835 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7540 -4.4028 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7980 -5.5680 -0.3618 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -6.6958 0.4268 P 0 0 0 0 0 5 0 0 0 0 0 0 0.3362 -5.9736 1.0814 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -7.7639 -0.7670 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6334 -7.5143 1.6641 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 -7.6618 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8147 -8.3818 2.2779 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3083 -9.7054 2.4969 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2017 -8.4098 1.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7206 -9.5190 1.4881 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8598 -7.2269 1.3882 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 -3.4877 -0.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8264 -2.6459 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5170 -1.5970 0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2808 -3.0381 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6817 -2.6685 -1.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6193 -1.2131 -1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5689 -0.3894 -0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9524 -0.8509 -0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0473 -0.1839 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4334 1.1995 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4846 2.3314 -0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3023 3.5940 -0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5075 4.8435 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9970 5.1519 0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1121 5.3255 1.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0455 6.4490 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3626 7.7773 1.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0305 2.7868 -0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9228 4.2402 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 17.2577 3.0317 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3853 4.4417 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0 16.0113 5.3774 0.6787 H 0 0 0 0 0 0 0 0 0 0 0 0 15.3083 3.6281 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7637 2.5753 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8623 3.5791 1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5183 5.2337 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8378 4.9741 0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4282 4.9804 -0.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4632 2.4208 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3827 1.4430 -1.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1892 4.1465 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5457 2.4658 0.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7937 3.6916 -2.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6615 2.6377 -2.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7887 2.0438 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3993 2.2757 -0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7544 0.1874 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2798 -0.1206 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5524 -1.3272 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2117 -0.0089 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8829 -0.1655 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3138 1.4213 0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 -1.0508 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 0.5052 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9162 1.6054 -0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 0.2798 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3462 0.2226 0.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 0.2083 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9215 -1.9645 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -2.0305 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9678 -3.4365 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2009 -2.1251 -1.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2448 -1.9018 -1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1268 -3.6503 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 -2.3145 0.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 -4.1713 0.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1243 -4.5624 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0023 -8.1820 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 -8.2225 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 -6.6440 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8141 -7.8478 3.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8955 -10.4451 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3309 -9.8398 2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3637 -7.0552 0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2935 -4.1436 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8770 -2.5423 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6730 -3.1250 -1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9046 -3.1783 -2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6214 -0.7642 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9212 -0.9831 -2.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3591 0.6354 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1633 -0.5990 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0217 -1.9838 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1883 -0.7606 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0079 -0.8079 -0.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7961 -0.2508 0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3882 1.4277 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8041 1.2155 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1096 2.4051 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6332 2.3727 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5757 3.4580 -1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2343 3.5715 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6004 4.7147 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0769 5.6577 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3038 6.0065 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4156 4.2728 1.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6698 4.3940 1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6517 5.5810 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5996 6.2204 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8097 6.5359 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3486 7.7471 0.9896 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4336 8.3625 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9652 8.3842 0.6548 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 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 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 1 0 27 28 2 0 27 29 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 2 0 34 36 1 0 24 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 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 50 51 1 0 51 52 1 0 52 53 1 0 1 54 1 0 1 55 1 0 1 56 1 0 2 57 1 0 2 58 1 0 3 59 1 0 3 60 1 0 4 61 1 0 4 62 1 0 5 63 1 0 5 64 1 0 6 65 1 0 7 66 1 0 8 67 1 0 8 68 1 0 9 69 1 0 10 70 1 0 11 71 1 0 11 72 1 0 12 73 1 0 12 74 1 0 13 75 1 0 13 76 1 0 14 77 1 0 14 78 1 0 15 79 1 0 15 80 1 0 16 81 1 0 16 82 1 0 17 83 1 0 17 84 1 0 18 85 1 0 18 86 1 0 19 87 1 0 19 88 1 0 23 89 1 0 23 90 1 0 24 91 1 1 25 92 1 0 25 93 1 0 29 94 1 0 31 95 1 0 31 96 1 0 32 97 1 1 33 98 1 0 33 99 1 0 36100 1 0 40101 1 0 40102 1 0 41103 1 0 41104 1 0 42105 1 0 42106 1 0 43107 1 0 43108 1 0 44109 1 0 44110 1 0 45111 1 0 45112 1 0 46113 1 0 46114 1 0 47115 1 0 47116 1 0 48117 1 0 48118 1 0 49119 1 0 49120 1 0 50121 1 0 50122 1 0 51123 1 0 51124 1 0 52125 1 0 52126 1 0 53127 1 0 53128 1 0 53129 1 0 M END