HMDB0114717 RDKit 3D PE-NMe2(9D3/11M5) 138139 0 0 0 0 0 0 0 0999 V2000 4.8095 -0.0661 -8.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4217 0.0314 -7.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5862 0.4853 -6.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2595 0.6197 -5.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -0.6742 -5.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -0.6090 -4.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -1.7289 -4.8452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7379 -1.3669 -4.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 -2.2069 -3.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5793 -0.0166 -3.8338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6178 0.7223 -3.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 0.4042 -1.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7540 0.6376 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 -0.0985 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3790 0.3866 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 -0.2397 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 0.3425 1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8153 -0.1759 1.7114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5651 0.2696 2.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8652 1.6727 3.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 2.6446 3.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 2.7962 4.7780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1193 3.4375 2.6913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 4.3914 3.0389 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7863 3.7923 2.6359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5678 2.6326 3.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 1.8072 3.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4288 2.0961 2.5257 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 0.6270 4.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7864 -0.2435 3.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8594 -1.4402 4.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0221 -2.2815 4.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1860 -3.5099 5.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9740 -4.3788 5.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5455 -4.9042 3.9972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5359 -5.7623 3.2805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9827 -6.2349 1.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -5.8429 0.7665 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5535 -6.5085 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 -6.3579 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -5.5954 -1.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 -5.4023 -3.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 -7.4191 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2018 -8.3713 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0324 -7.2358 1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -7.9752 2.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3339 5.6684 2.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3567 6.6102 2.6760 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 8.0485 1.8101 P 0 0 0 0 0 5 0 0 0 0 0 0 3.0141 8.0965 1.3316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 9.3904 2.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 8.0907 0.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6088 7.4098 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4053 7.5034 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 6.9151 -1.7374 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 5.4979 -1.6588 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1924 7.3161 -3.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4265 0.3341 -4.3146 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5290 -0.5406 -7.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1537 0.9260 -8.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 -0.7303 -9.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 0.7067 -8.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0024 -0.9899 -7.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2575 -0.2621 -5.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 1.4533 -6.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6728 1.3630 -6.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4802 1.0150 -4.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -1.0301 -6.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1274 -1.4436 -5.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4266 -2.7195 -5.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7315 -2.6615 -2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0412 -2.9808 -4.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8235 -1.5421 -3.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6108 0.6282 -3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3999 1.8457 -3.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 -0.6201 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7134 1.0929 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0501 0.4917 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4439 1.7454 -0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 -1.1855 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 0.1431 -1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 0.0061 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 1.4681 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2969 0.0207 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6371 -1.3269 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8246 0.0877 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5085 1.4237 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 -1.3050 1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 0.1650 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0426 -0.1769 3.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5252 -0.3704 2.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6253 1.6647 4.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5329 2.1270 2.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1222 4.5560 4.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 4.5425 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7938 3.5032 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6901 1.0255 5.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2942 0.0014 4.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 -0.5231 2.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6920 0.3717 4.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0596 -1.0451 5.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9015 -1.9927 4.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9525 -1.6674 4.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 -2.5581 3.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.2157 6.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0211 -4.1081 4.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1130 -3.9227 5.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -5.2792 5.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6325 -5.5273 4.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2719 -4.0084 3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -6.5966 3.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 -5.1307 3.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4864 -7.3427 -2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4336 -5.7804 -1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5983 -6.0696 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 -4.6012 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3285 -6.1892 -3.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2890 -5.3666 -3.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2028 -4.4128 -3.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -9.3333 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 -8.5991 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -7.9319 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5016 -7.4400 3.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1589 -7.9784 3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1857 -9.0067 2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3282 6.1123 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 5.5119 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6845 10.2149 2.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 6.3309 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2020 7.8522 1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5667 8.5723 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4000 7.0454 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 5.1300 -2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2665 5.2646 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.0418 -1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5624 6.4044 -3.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 7.7594 -3.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0587 7.9958 -2.9531 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 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 40 41 1 0 41 42 1 0 39 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 24 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 10 58 1 0 58 6 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 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 7 70 1 0 9 71 1 0 9 72 1 0 9 73 1 0 11 74 1 0 11 75 1 0 12 76 1 0 12 77 1 0 13 78 1 0 13 79 1 0 14 80 1 0 14 81 1 0 15 82 1 0 15 83 1 0 16 84 1 0 16 85 1 0 17 86 1 0 17 87 1 0 18 88 1 0 18 89 1 0 19 90 1 0 19 91 1 0 20 92 1 0 20 93 1 0 24 94 1 1 25 95 1 0 25 96 1 0 29 97 1 0 29 98 1 0 30 99 1 0 30100 1 0 31101 1 0 31102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 35109 1 0 35110 1 0 36111 1 0 36112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 42119 1 0 44120 1 0 44121 1 0 44122 1 0 46123 1 0 46124 1 0 46125 1 0 47126 1 0 47127 1 0 51128 1 0 53129 1 0 53130 1 0 54131 1 0 54132 1 0 56133 1 0 56134 1 0 56135 1 0 57136 1 0 57137 1 0 57138 1 0 M END