HMDB0113830 RDKit 3D PE-NMe(9M5/11M3) 132133 0 0 0 0 0 0 0 0999 V2000 14.9113 1.8734 2.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6841 1.0861 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4275 0.2255 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2614 -0.5311 -0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0293 -1.3969 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8527 -0.4900 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3349 -0.2145 1.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2855 0.6420 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4309 1.2245 2.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1765 0.8783 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2030 1.7298 -0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8799 1.2900 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8742 0.7134 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1216 -0.6544 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2449 -1.6170 -0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4316 -3.0267 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 -3.5728 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -3.4042 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 -4.0370 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1175 -4.9351 1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6178 -3.6222 0.1363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4575 -4.1827 0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7276 -3.3638 0.3296 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2841 -2.8569 -1.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -1.9202 -1.5162 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6215 -1.0371 -2.8637 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2484 -1.8511 -3.7512 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 -0.4092 -3.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 0.2765 -2.1405 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 0.3546 -2.4912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 1.4739 -1.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2213 1.3272 -0.3288 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9585 1.4926 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7510 -2.0664 0.9667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9995 -1.6089 1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9399 -2.3931 1.3733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0277 -0.2455 2.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 0.2361 2.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3584 0.2071 1.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7312 0.7811 1.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6078 0.5201 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9971 1.0560 0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7829 0.6080 1.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2276 1.0846 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3070 2.5435 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6994 3.1366 1.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4938 2.4986 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6484 2.8244 -0.8896 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.4190 2.0048 -1.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8368 2.0323 -3.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7575 1.1780 -3.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7919 -0.2202 -3.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.8126 1.0361 -0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2308 1.3419 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3832 0.6271 1.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1351 0.1767 -0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9748 2.3851 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2946 1.2381 3.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6987 2.6505 2.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5422 0.4620 0.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 14.5292 1.7746 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5737 -0.4541 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5660 0.9312 1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1786 -1.1905 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2300 0.2081 -0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9058 -1.9840 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1197 -2.0826 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7070 -0.6144 2.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0759 1.8050 3.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9303 0.4221 2.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7348 1.9280 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7567 2.1727 -1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0452 2.6821 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9664 0.5971 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 2.2296 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6751 1.4414 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8869 0.6707 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9366 -0.7128 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1777 -0.9282 0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3721 -1.5243 -1.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -1.3055 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5379 -3.6395 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4230 -3.1971 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2525 -3.0805 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4889 -4.6567 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 -3.8455 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8184 -2.3135 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -5.1924 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 -4.3003 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -3.8096 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7012 -2.4234 -1.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 -3.7661 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 -0.8601 -4.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0785 -0.6110 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 0.6422 -3.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2166 1.7046 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6111 2.4054 -1.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9232 1.9354 0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3892 2.3870 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0777 1.6771 1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3815 0.5594 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6117 0.5359 1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -0.2427 2.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7241 -0.3773 3.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3456 1.2809 2.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4749 -0.8479 0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9608 0.8225 0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1766 0.4026 2.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5603 1.8859 1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 0.8737 -0.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7163 -0.5972 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5349 0.6732 -0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0155 2.1670 0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7786 -0.4954 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3805 0.9879 2.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6681 0.7340 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7309 0.4936 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8469 3.0261 2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7468 2.9679 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1651 3.0461 2.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5610 4.2257 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.7066 3.0343 -3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8251 1.5904 -3.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7602 1.6097 -3.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9163 1.1518 -4.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2662 -0.9067 -3.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8704 -0.4881 -3.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3611 -0.2436 -2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4600 0.1709 -0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4339 0.3188 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0322 1.2615 2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7911 -0.3028 1.8159 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 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 23 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 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 49 53 2 0 53 54 1 0 54 55 1 0 10 56 1 0 56 6 1 0 54 47 2 0 1 57 1 0 1 58 1 0 1 59 1 0 2 60 1 0 2 61 1 0 3 62 1 0 3 63 1 0 4 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 7 68 1 0 9 69 1 0 9 70 1 0 9 71 1 0 11 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 0 22 89 1 0 23 90 1 6 24 91 1 0 24 92 1 0 28 93 1 0 30 94 1 0 30 95 1 0 31 96 1 0 31 97 1 0 32 98 1 0 33 99 1 0 33100 1 0 33101 1 0 37102 1 0 37103 1 0 38104 1 0 38105 1 0 39106 1 0 39107 1 0 40108 1 0 40109 1 0 41110 1 0 41111 1 0 42112 1 0 42113 1 0 43114 1 0 43115 1 0 44116 1 0 44117 1 0 45118 1 0 45119 1 0 46120 1 0 46121 1 0 50122 1 0 50123 1 0 51124 1 0 51125 1 0 52126 1 0 52127 1 0 52128 1 0 53129 1 0 55130 1 0 55131 1 0 55132 1 0 M END