HMDB0061581 RDKit 3D PS(DiMe(9,3)/DiMe(13,5)) 144145 0 0 0 0 0 0 0 0999 V2000 12.8093 -2.5069 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0007 -2.2400 1.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2880 -3.4411 1.9141 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3091 -4.1059 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1014 -3.3911 0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2907 -2.1827 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1828 -0.9233 0.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4291 -0.1472 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3937 1.3129 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1591 1.9390 -1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9082 1.5242 -0.7119 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0025 1.8951 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 1.5425 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4211 0.0956 1.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 -0.1756 2.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9744 0.5860 1.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 0.2344 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0831 -1.1730 0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8695 -1.5772 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -0.8984 0.7566 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4505 0.5568 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1962 1.2028 1.9066 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8093 1.3098 -0.2492 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8443 2.6888 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1609 3.2638 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1975 2.9336 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8105 1.7392 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4236 0.7358 -0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9044 1.7000 1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6632 0.4193 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3436 0.0446 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1257 -1.2164 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2181 -1.0875 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1303 0.0376 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9208 0.0641 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0592 -0.7940 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8921 -2.2383 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5844 -3.0476 -1.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.5125 -4.2913 -0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1892 -5.4464 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3885 -6.1738 -2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2519 -6.7607 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7897 -4.3349 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8184 -5.5058 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0332 -3.0514 0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3999 -2.5974 2.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1907 3.2968 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0392 4.6766 -1.0696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1152 5.5022 -2.0501 P 0 0 0 0 0 5 0 0 0 0 0 0 2.4483 5.5615 -1.3212 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 4.6431 -3.4928 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5920 7.0898 -2.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 7.4831 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7149 8.9016 -1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4987 8.9863 -2.6688 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5501 9.2575 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 9.2507 0.8891 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8780 9.6034 -0.4635 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7219 -0.9365 -2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0668 -0.4809 -3.4082 C 0 0 0 0 0 0 0 0 0 0 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