HMDB0012441 RDKit 3D PS(22:6(4Z,7Z,10Z,13Z,16Z,19Z)/14:1(9Z)) 122121 0 0 0 0 0 0 0 0999 V2000 -7.9307 5.4743 -1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7216 6.1057 -0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1141 5.1522 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9600 5.2966 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1242 6.4981 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9409 7.1401 2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7936 7.3469 2.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5242 6.9145 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 8.0478 1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 8.1030 2.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1582 7.0277 3.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5395 7.6395 4.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 7.6383 4.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 7.0196 4.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5336 5.9528 4.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 4.6938 4.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 4.1319 3.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 3.0789 3.7708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1704 1.8586 3.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2803 1.3501 2.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 0.8316 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -0.2502 1.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1418 -1.4241 1.5055 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4189 -0.0015 1.7145 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -1.0572 1.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6054 -2.0646 0.9133 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3621 -1.3821 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5376 -2.2826 -1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -1.7282 -2.6104 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.9053 -2.5591 -3.8138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0427 -1.9871 -2.4597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1335 -0.1208 -2.9911 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 0.0679 -4.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 1.5642 -4.3958 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6371 2.1399 -4.5368 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5206 1.8594 -5.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0652 2.4784 -6.5890 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 1.4866 -5.7884 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4569 -3.1394 1.2756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0554 -4.4725 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0495 -4.5607 0.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 -5.5544 1.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -6.9340 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8971 -7.3472 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9439 -6.8081 -1.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 -7.2231 -1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4123 -6.6486 -2.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8586 -7.0144 -1.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7047 -6.4423 -2.9479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6373 -5.5685 -2.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9715 -5.0426 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4415 -5.3936 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8326 -4.8396 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 -3.3342 0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4000 4.4753 -1.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5562 6.1029 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9364 5.2653 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7916 6.2769 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2830 7.0847 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6698 4.2263 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5776 4.5255 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6811 7.2379 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 6.2209 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8456 7.4671 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 7.8335 3.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 6.1463 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7408 6.3464 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 8.8627 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1877 8.9678 2.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0520 6.6795 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 6.1597 3.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2644 8.1018 4.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9345 8.1163 5.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7764 6.7173 3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7213 7.8449 4.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 6.2904 5.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1171 4.0056 5.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 4.9383 2.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8377 3.6929 2.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1571 3.3567 4.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 1.1481 3.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 1.9236 2.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6123 0.3780 3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6264 0.3633 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 1.6247 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -1.5115 2.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4609 -0.6438 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 -2.4153 0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3638 -1.0501 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 -0.5056 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5511 -1.2428 -2.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -0.3497 -4.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 -0.3788 -5.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8170 2.0942 -3.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0664 2.4066 -3.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6257 2.9477 -5.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4165 1.2771 -5.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 -5.5740 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0054 -5.2560 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 -7.6029 1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7541 -7.3521 1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9725 -7.2364 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7872 -8.4930 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9576 -5.7281 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1785 -7.3306 -2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8258 -7.0265 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5329 -8.3602 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 -5.5556 -2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1746 -7.1443 -3.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9059 -8.1410 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1665 -6.8672 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5081 -6.7961 -3.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2164 -5.2022 -3.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4224 -5.4074 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9692 -3.9066 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5841 -6.4939 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 -4.9895 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2161 -5.2905 1.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9010 -5.0409 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4867 -2.8090 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5990 -2.8965 -0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6907 -3.0468 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 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 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 26 39 1 0 39 40 1 0 40 41 2 0 40 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 2 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 1 55 1 0 1 56 1 0 1 57 1 0 2 58 1 0 2 59 1 0 3 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 10 69 1 0 11 70 1 0 11 71 1 0 12 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 16 77 1 0 17 78 1 0 17 79 1 0 18 80 1 0 19 81 1 0 20 82 1 0 20 83 1 0 21 84 1 0 21 85 1 0 25 86 1 0 25 87 1 0 26 88 1 6 27 89 1 0 27 90 1 0 31 91 1 0 33 92 1 0 33 93 1 0 34 94 1 1 35 95 1 0 35 96 1 0 38 97 1 0 42 98 1 0 42 99 1 0 43100 1 0 43101 1 0 44102 1 0 44103 1 0 45104 1 0 45105 1 0 46106 1 0 46107 1 0 47108 1 0 47109 1 0 48110 1 0 48111 1 0 49112 1 0 50113 1 0 51114 1 0 51115 1 0 52116 1 0 52117 1 0 53118 1 0 53119 1 0 54120 1 0 54121 1 0 54122 1 0 M END