HMDB0113786 RDKit 3D PE-NMe(11M5/11M5) 144145 0 0 0 0 0 0 0 0999 V2000 0.6534 -1.5178 9.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0592 -0.2075 9.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4786 0.2227 8.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3861 -0.8848 7.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8924 -0.5970 6.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8192 -0.4524 5.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0175 -0.1053 3.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -0.0739 3.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5131 0.2547 1.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1271 -0.4099 4.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5590 -0.4923 4.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0863 -1.5755 3.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 -2.9768 3.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4217 -3.4681 3.5766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 -4.9125 3.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -5.6823 3.8796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0624 -5.2650 4.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7682 -4.0474 4.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2690 -4.2443 2.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9599 -2.9920 2.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5710 -3.0220 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 -3.3077 0.7495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 -2.7409 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 -2.7607 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 -2.4447 -2.5076 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9843 -2.1727 -3.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9838 -1.6678 -4.6787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4910 -1.2999 -6.2386 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.5981 -1.9808 -7.2778 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0425 -1.8679 -6.4795 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3288 0.3620 -6.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3146 1.0997 -5.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 2.5641 -6.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1624 2.9396 -7.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0145 2.4322 -8.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3502 -3.3805 -2.5667 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0319 -3.0573 -2.2681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1716 -1.8709 -1.9329 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 -4.0101 -2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4363 -3.5237 -2.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 -2.4774 -3.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2022 -2.0291 -2.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7968 -1.0875 -3.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1094 0.1980 -4.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8436 0.1484 -4.9135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 1.5202 -4.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 2.4927 -5.6129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4785 3.8830 -5.7004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0984 4.3332 -4.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8742 4.3072 -3.9118 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7342 4.7324 -2.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 4.8096 -1.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2636 6.1314 -2.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5471 5.9638 -1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4115 7.1793 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 8.4131 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0048 5.0681 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8611 4.8112 -3.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3344 5.0003 -3.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4612 -0.6217 5.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -1.6251 8.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 -2.3700 9.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3627 -1.6498 10.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5779 0.5969 10.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9876 -0.3656 10.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3942 0.3370 7.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 1.1737 8.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8561 -1.8625 7.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 -0.9734 8.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5711 -1.4054 5.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4512 0.3798 6.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9719 0.1062 3.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2593 0.9847 1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5494 0.6455 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -0.6408 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9807 0.4955 3.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 -0.5382 5.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 -1.3915 3.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7105 -1.4200 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 -3.6600 3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2174 -3.1628 4.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 -2.9185 4.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 -3.3166 2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 -5.4150 3.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8560 -5.0160 5.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4309 -6.7650 4.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -5.8427 2.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8119 -6.1078 4.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7671 -5.0928 5.6779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7633 -4.0297 4.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3404 -3.0834 4.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4402 -4.5425 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9843 -5.0921 2.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8127 -2.7898 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2900 -2.1132 2.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 -3.7533 -1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 -1.9541 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9480 -1.4564 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -1.3662 -3.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4376 -3.0907 -4.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -1.1519 -6.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2829 0.9669 -4.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3437 0.8370 -6.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8445 3.1838 -5.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1076 2.8531 -5.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 3.9854 -7.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2154 2.1414 -7.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3170 1.5203 -8.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6295 3.1784 -8.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8367 -4.8271 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0514 -4.5494 -3.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 -4.3551 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5884 -3.0572 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1323 -1.6310 -2.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6700 -2.8775 -4.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2408 -1.5769 -1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8970 -2.9450 -2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8771 -0.9092 -3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8774 -1.6324 -4.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8639 0.8957 -4.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 0.7580 -3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1475 -0.6475 -4.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1825 0.0082 -6.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2556 1.3766 -5.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9090 1.8099 -3.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3398 2.1767 -6.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0439 2.6376 -5.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6104 3.8018 -6.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2256 4.5536 -6.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2332 4.0436 -2.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 4.6198 -0.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4876 6.3851 -3.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6324 6.8857 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 5.5999 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 5.1416 -1.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3006 6.9336 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8306 7.3419 -2.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 8.6386 0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 8.4088 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1017 9.2813 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2526 5.4555 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6880 5.7104 -2.5531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5760 5.4489 -4.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8734 4.0338 -3.2868 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 8 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 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 1 0 28 29 2 0 28 30 1 0 28 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 25 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 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 53 54 1 0 54 55 1 0 55 56 1 0 51 57 2 0 57 58 1 0 58 59 1 0 10 60 1 0 60 6 1 0 58 49 2 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 7 72 1 0 9 73 1 0 9 74 1 0 9 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 18 90 1 0 18 91 1 0 19 92 1 0 19 93 1 0 20 94 1 0 20 95 1 0 24 96 1 0 24 97 1 0 25 98 1 1 26 99 1 0 26100 1 0 30101 1 0 32102 1 0 32103 1 0 33104 1 0 33105 1 0 34106 1 0 35107 1 0 35108 1 0 35109 1 0 39110 1 0 39111 1 0 40112 1 0 40113 1 0 41114 1 0 41115 1 0 42116 1 0 42117 1 0 43118 1 0 43119 1 0 44120 1 0 44121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 48128 1 0 48129 1 0 52130 1 0 52131 1 0 53132 1 0 53133 1 0 54134 1 0 54135 1 0 55136 1 0 55137 1 0 56138 1 0 56139 1 0 56140 1 0 57141 1 0 59142 1 0 59143 1 0 59144 1 0 M END