HMDB0061489 RDKit 3D PE(DiMe(13,5)/DiMe(11,3)) 147148 0 0 0 0 0 0 0 0999 V2000 15.3660 -6.2459 0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5997 -5.0362 -0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4393 -3.7809 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6668 -2.5793 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3827 -2.4896 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6429 -1.2321 -0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8026 -1.2954 -1.0362 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2973 -0.0318 -1.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3256 0.1149 -2.3444 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9395 -0.3253 -2.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0177 0.3755 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2598 0.6905 0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1614 -0.3554 1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9072 -0.9365 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8524 -1.4929 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 -0.6199 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9700 0.1510 1.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0231 0.9933 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6816 2.0942 -0.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 2.9384 -1.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6838 3.5250 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 4.6625 -0.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 2.8935 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 3.0326 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 1.7099 0.0186 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9284 2.1004 -1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 2.7002 -1.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 3.9931 -1.2152 P 0 0 0 0 0 5 0 0 0 0 0 0 -3.8497 4.4302 0.4369 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 3.7855 -1.4372 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4446 5.4056 -1.9200 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 6.3504 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8639 7.2719 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1354 8.2412 0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 1.3597 0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 0.5796 1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2486 0.2841 2.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 0.0502 2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 0.0396 1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3753 1.3505 1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4107 0.9778 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5249 1.9984 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8285 1.1320 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9811 0.6307 -1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2090 -0.3206 -1.4066 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3718 0.3046 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7600 -0.2866 0.6258 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3577 -1.6595 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6430 -1.7818 0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.0087 -3.0160 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.4111 -3.4717 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.7456 -4.4719 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1721 -4.9585 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8733 -3.7891 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7020 -5.2411 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8293 -2.8775 0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4572 -3.3815 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8755 0.7686 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7862 2.2540 -0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7547 0.0130 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 13.5877 0.4569 1.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2729 -6.3188 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 15.6519 -6.2038 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7305 -7.1553 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2029 -5.1363 -1.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6742 -4.9443 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8054 -3.6996 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2640 -3.9005 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4642 -2.6409 -1.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2360 -1.6889 -0.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6554 -2.3731 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6969 -3.3117 0.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3221 1.1963 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6416 -0.4531 -3.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4236 -0.5605 -3.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9869 -1.4344 -1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5311 1.2322 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1841 -0.4824 -1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2670 1.1771 0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5931 1.5733 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5978 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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 24 97 1 0 24 98 1 0 25 99 1 6 26100 1 0 26101 1 0 30102 1 0 32103 1 0 32104 1 0 33105 1 0 33106 1 0 34107 1 0 34108 1 0 38109 1 0 38110 1 0 39111 1 0 39112 1 0 40113 1 0 40114 1 0 41115 1 0 41116 1 0 42117 1 0 42118 1 0 43119 1 0 43120 1 0 44121 1 0 44122 1 0 45123 1 0 45124 1 0 46125 1 0 46126 1 0 47127 1 0 47128 1 0 51129 1 0 51130 1 0 52131 1 0 52132 1 0 53133 1 0 53134 1 0 53135 1 0 55136 1 0 55137 1 0 55138 1 0 57139 1 0 57140 1 0 57141 1 0 59142 1 0 59143 1 0 59144 1 0 61145 1 0 61146 1 0 61147 1 0 M END