HMDB0267617 RDKit 3D PA(i-14:0/20:3(6,8,11)-OH(5)) 114113 0 0 0 0 0 0 0 0999 V2000 15.2842 -1.4028 -2.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9972 -1.3163 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4577 -0.4447 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3357 0.9975 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4582 1.5092 -1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0170 1.1503 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4481 1.7027 0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0026 1.3256 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1660 1.8569 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4837 1.0613 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6249 1.5688 -2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2499 1.0824 -2.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1834 1.8369 -2.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8901 1.1961 -1.9991 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 1.8436 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 1.0715 -1.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4046 1.7861 -2.0259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 0.9023 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 0.1374 0.4737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2588 -1.2762 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1220 -2.0272 0.4871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0949 -3.2701 0.3079 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -1.4270 1.2028 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 -2.1488 1.7652 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3060 -1.8397 1.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3287 -2.5753 1.7006 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6875 -2.5165 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9080 -1.7434 0.3647 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6234 -3.3493 2.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0648 -3.2734 1.8683 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7872 -2.0645 2.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6056 -0.7670 1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9797 -0.7407 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4568 -1.1141 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8780 -1.0973 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7428 0.2499 -2.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5846 1.2998 -1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0493 0.9106 -1.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8818 1.9569 -0.7218 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.3407 1.6000 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6269 3.2955 -1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0024 -2.0113 3.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 -0.6849 3.6606 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -0.5104 5.3217 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.4735 -1.0664 5.8534 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9085 -1.3286 6.0775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 1.1431 5.6819 O 0 0 0 0 0 0 0 0 0 0 0 0 15.6034 -0.6911 -3.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1781 -1.5043 -2.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5757 -2.4100 -2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1111 -2.3712 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0768 -1.0559 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5067 -0.8763 0.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 16.1762 -0.5641 0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0285 1.4632 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3920 1.4032 -0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8075 1.3512 -2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4837 2.6481 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4857 1.7528 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7367 0.1213 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4646 2.8329 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0235 1.4172 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6798 1.8248 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8787 0.2244 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1171 2.9256 -0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5552 -0.0148 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6874 2.6516 -2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9680 1.0671 -3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 0.0046 -2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3027 2.8913 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8265 0.0988 -1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7334 2.9008 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 0.1080 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6983 1.2174 -2.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3432 0.3132 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 1.8712 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3922 0.0722 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3304 0.6827 0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 -1.7849 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 -1.2800 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -3.2324 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 -0.7512 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 -2.1595 0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3900 -3.1619 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2875 -4.4608 1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5053 -4.1710 2.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3239 -3.5913 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9090 -2.3300 2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5569 -1.8747 3.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5919 -0.3750 1.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3451 -0.0556 2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8458 0.2992 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3672 -1.3937 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0212 -0.4075 0.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6604 -2.1266 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1683 -1.7780 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8766 -1.5242 -1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1695 0.1365 -3.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7235 0.6172 -2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2286 1.5315 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4937 2.2339 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4223 0.8484 -2.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2069 -0.1002 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.5179 2.0134 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.6843 1.1905 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4726 0.8139 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9218 2.4850 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6295 3.6562 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.3995 4.0412 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6014 3.1312 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -2.4797 3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8752 -2.5700 3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0932 -0.7648 5.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 1.6028 5.0119 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 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 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 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 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 39 41 1 0 24 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 44 47 1 0 1 48 1 0 1 49 1 0 1 50 1 0 2 51 1 0 2 52 1 0 3 53 1 0 3 54 1 0 4 55 1 0 4 56 1 0 5 57 1 0 5 58 1 0 6 59 1 0 6 60 1 0 7 61 1 0 7 62 1 0 8 63 1 0 8 64 1 0 9 65 1 0 10 66 1 0 11 67 1 0 11 68 1 0 12 69 1 0 13 70 1 0 14 71 1 0 15 72 1 0 16 73 1 0 17 74 1 0 18 75 1 0 18 76 1 0 19 77 1 0 19 78 1 0 20 79 1 0 20 80 1 0 24 81 1 1 25 82 1 0 25 83 1 0 29 84 1 0 29 85 1 0 30 86 1 0 30 87 1 0 31 88 1 0 31 89 1 0 32 90 1 0 32 91 1 0 33 92 1 0 33 93 1 0 34 94 1 0 34 95 1 0 35 96 1 0 35 97 1 0 36 98 1 0 36 99 1 0 37100 1 0 37101 1 0 38102 1 0 38103 1 0 39104 1 0 40105 1 0 40106 1 0 40107 1 0 41108 1 0 41109 1 0 41110 1 0 42111 1 0 42112 1 0 46113 1 0 47114 1 0 M END