HMDB0264962 RDKit 3D PA(LTE4/20:3(5Z,8Z,11Z)) 136135 0 0 0 0 0 0 0 0999 V2000 -12.1472 1.4357 -4.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7684 2.0033 -4.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9635 1.0635 -3.6609 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6112 0.8086 -2.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8274 2.1361 -1.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5738 2.8397 -1.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9368 3.2036 -0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3026 3.0128 1.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5735 2.4227 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6214 1.2612 2.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4676 0.4985 2.3393 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4020 -0.6630 2.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1122 -1.2826 3.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8279 -2.4101 3.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3704 -2.8693 3.9223 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4958 -2.7672 2.3893 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8830 -1.2372 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5496 -0.7680 2.3209 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3631 0.6263 1.7972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4518 -1.4610 1.5119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7772 -2.2332 0.5763 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -1.2218 1.8163 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0316 -1.7162 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1932 -0.8850 -0.0708 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9457 -0.3824 -0.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4679 -1.2400 -1.8433 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7745 -0.4266 -2.5998 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.6516 -0.5433 -4.0848 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2089 -1.2157 -2.1151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7861 1.1851 -2.0681 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -1.2804 -0.9132 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3283 -0.3929 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 0.6854 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3693 -0.8754 -2.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1956 0.2182 -2.6241 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0707 1.0016 -1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6075 2.1147 -2.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 2.2845 -2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9478 1.4477 -2.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5816 0.9086 -3.5221 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7617 -0.3352 -3.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3512 -1.4369 -2.9711 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3332 -2.3643 -2.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6173 -2.3704 -2.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4931 -1.4476 -3.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5868 -0.9031 -2.4047 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0570 -0.1773 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2158 0.3614 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1135 -0.7316 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2508 -0.1805 0.9264 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1054 0.7867 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7276 0.1755 -1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 -1.9891 5.0516 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8393 -0.6493 4.6648 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8759 -2.0755 6.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5650 -1.2668 7.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3506 0.1898 7.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4521 0.9004 6.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5164 0.4114 6.0927 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2201 2.2625 6.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.9101 1.8297 -4.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4534 1.7362 -5.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0788 0.3261 -4.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2505 2.0934 -5.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7852 3.0106 -4.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7852 0.0992 -4.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9397 1.5175 -3.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6316 0.3756 -2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1062 0.0550 -1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4432 1.9311 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5001 2.7459 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0394 3.1424 -2.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9350 3.7524 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3145 4.0686 1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4043 2.5879 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5318 2.9769 1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5907 0.8599 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4880 0.8575 1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2986 -1.1055 3.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2181 -0.7265 2.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6515 -2.9710 4.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 -3.8871 4.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 -1.4353 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5355 -0.3644 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 -0.7913 3.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1529 1.2684 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 0.8886 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1181 -2.8064 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8178 -1.6351 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 0.1555 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4764 0.4632 -1.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6949 0.0925 -0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5089 -1.8521 -2.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4157 1.2134 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8530 -1.3772 -2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 -1.6919 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8343 -0.2540 -3.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5539 0.9345 -3.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 1.5125 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8077 0.3248 -1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 2.7947 -2.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1745 3.1500 -3.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7225 2.1881 -1.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7614 0.7830 -1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9510 1.6525 -4.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2030 -0.6018 -4.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5152 -2.0502 -3.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7353 -1.0063 -2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9240 -3.2100 -1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1574 -3.2206 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0511 -0.5700 -3.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9709 -2.0275 -4.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1728 -1.7968 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2332 -0.2282 -3.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4159 -0.7797 -0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4971 0.7390 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7884 1.1142 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7495 0.8517 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4898 -1.4157 0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5068 -1.3547 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8837 0.3025 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0 15.9094 -1.0164 1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5309 1.7033 -0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 16.9043 1.1186 0.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8305 0.0804 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3195 -0.8037 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 16.6333 0.8460 -1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 -2.3723 5.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9733 -0.2287 4.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8873 -3.1468 6.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8803 -1.8734 5.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4477 -1.3625 8.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6812 -1.6863 7.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4220 0.6290 8.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3751 0.5276 6.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0882 2.5920 5.2369 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 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 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 24 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 1 0 43 44 2 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 15 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 2 0 58 60 1 0 1 61 1 0 1 62 1 0 1 63 1 0 2 64 1 0 2 65 1 0 3 66 1 0 3 67 1 0 4 68 1 0 4 69 1 0 5 70 1 0 5 71 1 0 6 72 1 0 7 73 1 0 8 74 1 0 8 75 1 0 9 76 1 0 10 77 1 0 11 78 1 0 12 79 1 0 13 80 1 0 14 81 1 0 15 82 1 1 17 83 1 0 17 84 1 0 18 85 1 1 19 86 1 0 19 87 1 0 23 88 1 0 23 89 1 0 24 90 1 1 25 91 1 0 25 92 1 0 29 93 1 0 30 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 38102 1 0 39103 1 0 39104 1 0 40105 1 0 41106 1 0 42107 1 0 42108 1 0 43109 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 52127 1 0 53128 1 1 54129 1 0 55130 1 0 55131 1 0 56132 1 0 56133 1 0 57134 1 0 57135 1 0 60136 1 0 M END