HMDB0061517 RDKit 3D PE(MonoMe(11,3)/DiMe(11,5)) 138139 0 0 0 0 0 0 0 0999 V2000 11.5396 0.0414 4.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5428 -1.1114 4.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0654 -1.3083 2.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2430 -1.6247 2.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9864 -1.8442 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3807 -0.6792 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1597 -0.5157 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9831 0.6318 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7273 1.2107 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 1.1630 -3.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8344 1.6385 -4.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5386 0.8522 -3.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8106 -0.6094 -4.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5835 -1.4336 -4.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -1.2740 -2.7228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6560 -2.2033 -2.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8132 -2.0468 -1.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1975 -0.6640 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 -0.4500 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 -1.2181 0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5790 0.6195 -0.3442 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 0.9497 0.6500 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9329 0.6170 0.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0125 -0.7315 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 -1.7389 0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7878 -1.4625 1.8922 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9715 -3.1520 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0006 -4.1209 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0896 -4.1885 2.3251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 -4.5981 1.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 -3.7614 0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4788 -2.3528 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3674 -2.2839 2.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6974 -2.9222 2.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4665 -2.2856 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7000 -0.8282 1.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4787 -0.2542 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7599 0.0031 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0679 0.4947 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4292 0.9091 -1.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4487 0.6743 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.1498 1.4023 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9527 0.5722 -1.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8963 0.0855 -0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4836 -0.0133 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5622 2.3863 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3759 2.8980 1.5349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 4.5343 1.9428 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.5752 4.7269 3.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9557 5.0455 2.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 5.4835 0.6504 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0238 6.2428 0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4666 7.0830 -1.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 6.2544 -2.0970 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1455 1.3298 -1.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4391 2.6928 -1.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0645 0.4976 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4888 0.7786 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2807 0.7278 3.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6053 0.5094 5.3533 H 0 0 0 0 0 0 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0 45121 1 0 45122 1 0 45123 1 0 46124 1 0 46125 1 0 50126 1 0 52127 1 0 52128 1 0 53129 1 0 53130 1 0 54131 1 0 54132 1 0 56133 1 0 56134 1 0 56135 1 0 58136 1 0 58137 1 0 58138 1 0 M END