HMDB0288996 RDKit 3D PC(DiMe(11,3)/18:3(9,11,15)-OH(13)) 138138 0 0 0 0 0 0 0 0999 V2000 -4.8741 -4.3062 -1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8742 -4.5425 -2.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7870 -3.7454 -3.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 -4.2981 -3.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6929 -3.6423 -4.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7505 -2.1608 -4.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -1.7000 -4.9993 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6082 -1.4487 -5.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -0.1316 -5.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 0.6463 -5.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4544 1.9408 -5.4951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5007 2.8136 -6.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1257 3.6534 -4.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 2.6753 -3.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3517 3.2804 -2.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9202 2.1750 -1.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 2.8074 -0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1657 1.8655 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 0.8827 0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0499 0.8812 0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.0735 1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -0.9931 2.3488 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7225 -0.9673 3.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7226 -1.8716 4.2945 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 -1.6372 4.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1498 -0.5662 3.4463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 -2.5804 4.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0531 -2.3313 4.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 -2.3561 2.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0439 -1.3987 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 0.0234 1.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 0.2795 1.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 -0.0879 0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 0.6492 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1402 2.1076 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 2.9348 -0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3860 2.8306 0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4309 3.5419 1.4379 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4846 3.2251 2.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9283 3.7723 3.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6708 2.7945 4.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1310 3.3797 5.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2052 2.2451 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4743 1.5583 1.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4887 2.0097 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9131 1.0346 -0.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1062 -2.4203 1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1665 -2.6180 0.6175 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 -4.2183 0.2551 P 0 0 0 0 0 5 0 0 0 0 0 0 3.4290 -5.1574 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 -4.7482 1.4182 O 0 0 0 0 0 1 0 0 0 0 0 0 5.3320 -4.3296 -1.2513 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4567 -3.0801 -1.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1223 -3.1934 -3.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2610 -1.9054 -3.8264 N 0 0 0 0 0 4 0 0 0 0 0 0 7.5540 -1.3509 -3.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2080 -2.0593 -5.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1807 -1.0267 -3.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4006 -3.3545 -0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8542 -4.2256 -0.6863 H 0 0 0 0 0 0 0 0 0 0 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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 39 43 2 0 43 44 1 0 43 45 1 0 45 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 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 55 58 1 0 45 37 2 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 22 88 1 6 23 89 1 0 23 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 35107 1 0 35108 1 0 36109 1 0 36110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 42117 1 0 44118 1 0 44119 1 0 44120 1 0 46121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 53126 1 0 53127 1 0 54128 1 0 54129 1 0 56130 1 0 56131 1 0 56132 1 0 57133 1 0 57134 1 0 57135 1 0 58136 1 0 58137 1 0 58138 1 0 M CHG 2 51 -1 55 1 M END