HMDB0113824 RDKit 3D PE-NMe(9D5/13M5) 147148 0 0 0 0 0 0 0 0999 V2000 2.0335 -4.1792 -7.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4356 -2.8440 -6.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3057 -2.1439 -5.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6881 -1.8853 -6.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5533 -1.1757 -5.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 0.2057 -5.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 0.9175 -5.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 2.1462 -5.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 3.2136 -5.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9235 2.1323 -4.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1855 3.2638 -3.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 3.2944 -2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 4.3823 -1.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 4.2029 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4093 2.8922 0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2354 2.8058 1.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2219 1.4832 2.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0672 0.3125 1.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8339 0.1037 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5710 -0.2188 1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0956 0.5751 2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5205 1.9657 1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 2.1476 0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0815 2.8248 -0.1633 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 1.6034 0.7673 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 1.8407 -0.3631 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8647 2.4226 0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5541 1.5054 0.9629 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7609 1.8554 1.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1469 3.0525 1.2482 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5979 0.9989 2.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 -0.0580 3.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9098 0.2876 4.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 1.0801 3.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9078 1.2783 5.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4459 0.0260 5.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5503 -0.8339 4.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1836 -2.1220 5.7147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2696 -2.9540 4.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5784 -3.9833 4.1764 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5513 -4.4921 3.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4574 -5.6648 2.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 -5.1993 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 -6.3439 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 -7.2626 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1940 -8.3829 -0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5714 -3.7343 3.8945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9677 -3.9435 3.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0868 -2.7590 4.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -1.7160 5.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7920 0.5395 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 0.8599 -2.2302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8782 -0.5371 -3.1617 P 0 0 0 0 0 5 0 0 0 0 0 0 -5.9648 -1.3361 -2.4884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3470 -0.1928 -4.7276 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -1.5002 -3.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -1.0353 -4.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3430 -1.9427 -4.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8414 -1.8006 -2.6847 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3343 -2.5974 -2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5214 0.9829 -4.1075 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 -4.7688 -7.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3249 -4.7805 -6.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9556 -4.0370 -7.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2515 -2.2606 -7.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4785 -3.0873 -6.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8561 -1.2560 -5.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -2.9319 -5.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -1.4249 -7.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 -2.9016 -6.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5340 -1.7242 -4.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 -1.0627 -5.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4980 0.5949 -6.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5342 4.1885 -5.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0579 3.1227 -4.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8534 3.1635 -6.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1502 3.1274 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1316 4.2007 -3.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8809 2.3052 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 3.5461 -2.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3144 5.3442 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2787 4.4555 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4325 5.0114 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3235 4.2410 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3329 2.7237 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3497 2.0932 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 3.5980 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3502 3.0242 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5354 1.5205 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2554 1.4140 2.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0025 0.2436 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1869 -0.6053 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 0.8974 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0648 -0.7990 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -0.4731 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7189 -1.2658 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4570 0.5532 3.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0409 -0.0229 2.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0139 2.3792 2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3310 2.6185 1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1283 2.5258 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5387 2.7381 -0.6958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6037 3.3611 0.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2400 1.6199 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3637 0.5469 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6781 -0.7312 3.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3824 -0.7829 2.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4911 0.8341 4.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6524 -0.6797 4.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0128 2.1040 3.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 0.6831 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5763 1.8534 5.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0720 1.9580 4.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8817 0.3280 6.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2994 -0.5518 6.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5525 -0.3165 4.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8842 -1.1285 3.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 -1.8292 6.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0651 -2.7322 5.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3693 -6.3107 2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4151 -6.3104 2.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6510 -4.6231 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -4.5187 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0524 -5.9200 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6859 -6.9525 0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5100 -7.7229 1.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3000 -6.6904 -0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1399 -8.5839 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -8.0572 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 -9.3255 -0.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2816 -3.1938 2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -3.8130 4.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1286 -4.9670 3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3981 -1.0565 6.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7047 -2.2389 5.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 -1.0861 4.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 0.1764 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 -0.2486 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6399 0.3400 -5.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -0.0275 -3.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9806 -1.0065 -5.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5393 -1.6084 -4.7188 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5820 -2.9753 -4.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5592 -0.7946 -2.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6766 -2.4368 -1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1930 -2.2757 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1857 -3.6779 -2.6397 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 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 41 47 2 0 47 48 1 0 47 49 1 0 49 50 1 0 26 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 53 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 10 61 1 0 61 6 1 0 49 39 2 0 1 62 1 0 1 63 1 0 1 64 1 0 2 65 1 0 2 66 1 0 3 67 1 0 3 68 1 0 4 69 1 0 4 70 1 0 5 71 1 0 5 72 1 0 7 73 1 0 9 74 1 0 9 75 1 0 9 76 1 0 11 77 1 0 11 78 1 0 12 79 1 0 12 80 1 0 13 81 1 0 13 82 1 0 14 83 1 0 14 84 1 0 15 85 1 0 15 86 1 0 16 87 1 0 16 88 1 0 17 89 1 0 17 90 1 0 18 91 1 0 18 92 1 0 19 93 1 0 19 94 1 0 20 95 1 0 20 96 1 0 21 97 1 0 21 98 1 0 22 99 1 0 22100 1 0 26101 1 6 27102 1 0 27103 1 0 31104 1 0 31105 1 0 32106 1 0 32107 1 0 33108 1 0 33109 1 0 34110 1 0 34111 1 0 35112 1 0 35113 1 0 36114 1 0 36115 1 0 37116 1 0 37117 1 0 38118 1 0 38119 1 0 42120 1 0 42121 1 0 43122 1 0 43123 1 0 44124 1 0 44125 1 0 45126 1 0 45127 1 0 46128 1 0 46129 1 0 46130 1 0 48131 1 0 48132 1 0 48133 1 0 50134 1 0 50135 1 0 50136 1 0 51137 1 0 51138 1 0 55139 1 0 57140 1 0 57141 1 0 58142 1 0 58143 1 0 59144 1 0 60145 1 0 60146 1 0 60147 1 0 M END