HMDB0061608 RDKit 3D PS(MonoMe(11,5)/DiMe(13,5)) 153154 0 0 0 0 0 0 0 0999 V2000 -17.5796 -1.8803 1.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.8291 -1.9937 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.2163 -0.6779 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1569 0.3637 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8611 -0.0037 -0.7906 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.8516 1.0639 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.6105 2.1377 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.5987 2.8706 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.0063 4.1019 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.2591 2.1982 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.1933 2.6287 1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8197 2.2916 0.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7021 0.8069 0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3596 0.4675 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2723 0.8747 0.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8686 0.5491 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7009 -0.8902 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3710 -1.3250 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7748 -0.8818 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 0.5324 -1.9983 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 0.9875 -0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 2.1630 -1.0998 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9186 0.2295 0.0471 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 0.5889 0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6065 0.8950 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2606 1.0713 1.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2502 -0.1546 2.4515 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1699 -0.0785 3.8704 P 0 0 0 0 0 5 0 0 0 0 0 0 0.2153 0.1741 5.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 1.2813 3.7101 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0930 -1.4230 4.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4470 -2.6335 4.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4501 -3.7278 4.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9648 -3.5372 5.7797 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8829 -5.0802 4.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9290 -5.8554 5.2884 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -5.5708 3.1477 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 -0.1394 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8830 -0.0123 -1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1344 1.1712 -1.6425 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4524 -1.2184 -1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -0.8368 -2.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6913 -0.2959 -1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9832 0.1058 -2.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9707 1.2098 -3.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3732 1.4014 -3.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3860 1.6918 -2.9437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7636 1.8875 -3.5614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1243 0.6510 -4.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1387 -0.6112 -3.5438 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0903 -0.6715 -2.4111 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5066 -0.5142 -2.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4898 -0.6297 -1.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1417 0.3420 -1.2296 O 0 0 0 0 0 0 0 0 0 0 0 0 13.9205 -0.1297 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8228 0.6368 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3236 0.8374 1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0000 1.5741 2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5982 1.7174 3.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6823 2.5043 4.2384 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7516 -1.5034 -0.2268 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4412 -2.4356 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8269 -1.8333 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3199 -3.1902 -1.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.0259 1.1479 0.4061 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.1926 -1.1133 2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4861 -1.7570 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.8239 -2.8964 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.6780 -2.7124 0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9208 -2.3736 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -19.1921 -0.3012 0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.3580 -0.8127 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5603 1.3303 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0128 0.5596 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.9862 -0.1667 -1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.4892 -0.9694 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1574 2.3241 -2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8039 4.7234 -1.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2761 3.8924 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5702 4.7356 -0.5848 H 0 0 0 0 0 0 0 0 0 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