HMDB0090512 RDKit 3D CL(a-13:0/a-13:0/i-12:0/a-13:0)[rac] 195194 0 0 0 0 0 0 0 0999 V2000 0.1573 -6.8797 1.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1122 -7.6839 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -8.0221 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 -8.8273 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7117 -6.7023 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1039 -7.0227 -2.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3339 -5.7952 -2.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 -4.9575 -2.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6110 -3.7699 -3.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6585 -2.7981 -2.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3237 -2.1955 -1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 -1.2234 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9135 -0.6861 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -1.0546 0.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6333 0.2362 1.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1683 0.7293 2.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8762 1.4683 2.1771 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4643 2.0404 3.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3410 1.0128 4.4754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8723 1.5606 5.9780 P 0 0 0 0 0 5 0 0 0 0 0 0 -2.7572 3.0761 5.9083 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 1.2009 7.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4299 0.8696 6.5206 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 1.8127 6.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8251 1.2702 7.3205 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6416 2.4037 7.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5923 0.4518 6.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8095 0.1288 6.8689 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 -0.7701 5.9657 P 0 0 0 0 0 5 0 0 0 0 0 0 5.1706 0.0065 5.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2855 -2.2353 6.7432 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -1.1080 4.3952 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0838 -2.4572 4.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 -2.6731 2.7717 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5595 -1.7811 2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0194 -0.4543 2.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1934 0.6407 2.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0615 0.4123 2.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7329 2.0148 2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4884 2.3020 0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 2.1543 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 0.8209 -0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6260 0.9560 -2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0575 -0.3950 -2.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5805 -0.3011 -3.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6998 0.6913 -3.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3979 0.7999 -5.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5134 1.8213 -5.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4506 1.1654 -6.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8183 -2.3550 1.9645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4514 -3.0945 1.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0108 -4.2367 0.7556 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6473 -2.6117 0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1165 -3.5207 -0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4441 -2.9534 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0185 -3.7575 -2.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2554 -3.7695 -3.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2401 -2.3769 -4.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5528 -2.2638 -5.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 -2.5626 -5.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 -1.6277 -4.7905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5091 -0.1740 -5.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 -1.9063 -4.8455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2644 -1.7643 -6.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 2.6093 1.3211 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0429 2.8403 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 2.0340 0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1682 4.0283 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4394 5.2368 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9611 4.9741 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2230 6.1518 0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2843 7.3747 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 8.5333 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1055 8.9566 1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4748 9.4984 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7994 10.7834 1.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 11.0200 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5250 11.0566 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 10.1585 -1.2435 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 -5.8271 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5712 -6.9854 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9312 -7.2547 0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9566 -7.1109 1.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -8.5951 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7104 -8.6271 -0.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6012 -8.0980 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9329 -9.3325 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -9.5213 0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7789 -6.1242 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 -6.1551 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0812 -7.5905 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 -7.6780 -2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -6.1233 -3.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4043 -5.1959 -3.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0837 -4.6544 -1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 -5.5671 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9938 -4.1939 -4.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 -3.2672 -3.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6656 -3.2103 -2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6552 -1.9617 -3.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3704 -1.6290 -1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2019 -2.9439 -0.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5714 -0.4200 -1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3354 -1.7830 -0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9661 -0.1729 2.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9136 1.3273 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0123 0.8600 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 2.6829 3.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3327 2.6708 3.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 0.2110 7.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 2.3505 5.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8974 2.5456 7.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7307 0.7448 8.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4365 2.1366 8.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 1.0248 5.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -0.4444 6.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0372 -2.6110 6.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 -2.6362 4.8017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 -3.1131 4.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 -3.7564 2.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7735 -1.8619 3.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0782 -2.0850 1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9697 2.7863 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 2.1023 2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9547 3.3343 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4043 1.6287 0.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5652 2.4568 -1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 2.9578 -0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5753 0.3167 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1533 0.0845 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2186 1.6413 -1.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3533 1.3245 -2.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8515 -1.1431 -2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 -0.5961 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 -1.2924 -4.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1794 0.0908 -4.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2830 1.6985 -3.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 0.4251 -3.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -0.1854 -5.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 2.8535 -5.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 1.5083 -5.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 1.8060 -4.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9269 1.8413 -7.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1612 0.2371 -6.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 1.6341 -5.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4519 -1.5755 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4446 -2.4994 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 -4.5153 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4342 -3.6238 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1503 -3.0041 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3416 -1.8848 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0407 -3.3649 -2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1887 -4.8094 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1924 -4.0577 -3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7633 -4.4671 -4.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8766 -1.6536 -3.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3134 -2.1115 -4.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0908 -2.9429 -6.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7400 -1.2463 -6.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8524 -3.5994 -5.3666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7666 -2.4669 -6.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -1.7255 -3.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6206 0.3824 -4.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3787 0.2672 -4.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5718 -0.0451 -6.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2982 -1.1126 -4.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5194 -2.8751 -4.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 -0.7356 -6.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 -2.5703 -6.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 -1.8487 -6.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2546 4.2973 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8557 3.8386 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 5.5147 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5677 6.0513 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5355 4.6972 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7943 4.1145 0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8322 5.8596 0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6204 6.4315 1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2656 7.1128 -1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3156 7.6186 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 8.0640 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 9.2688 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0761 8.1571 2.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5764 9.7935 2.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7206 9.6063 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2527 8.7411 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3018 11.6008 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3953 11.1527 2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6570 11.8958 0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 10.0674 1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4650 11.2090 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9861 12.0988 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8552 9.4210 -0.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 9.5964 -1.7835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7433 10.7160 -2.0498 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 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 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 2 0 20 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 29 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 2 0 37 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 46 47 1 0 47 48 1 0 47 49 1 0 34 50 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 17 65 1 0 65 66 1 0 66 67 2 0 66 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 1 0 74 75 1 0 75 76 1 0 76 77 1 0 76 78 1 0 78 79 1 0 1 80 1 0 1 81 1 0 1 82 1 0 2 83 1 0 2 84 1 0 3 85 1 0 4 86 1 0 4 87 1 0 4 88 1 0 5 89 1 0 5 90 1 0 6 91 1 0 6 92 1 0 7 93 1 0 7 94 1 0 8 95 1 0 8 96 1 0 9 97 1 0 9 98 1 0 10 99 1 0 10100 1 0 11101 1 0 11102 1 0 12103 1 0 12104 1 0 16105 1 0 16106 1 0 17107 1 6 18108 1 0 18109 1 0 22110 1 0 24111 1 0 24112 1 0 25113 1 1 26114 1 0 27115 1 0 27116 1 0 31117 1 0 33118 1 0 33119 1 0 34120 1 1 35121 1 0 35122 1 0 39123 1 0 39124 1 0 40125 1 0 40126 1 0 41127 1 0 41128 1 0 42129 1 0 42130 1 0 43131 1 0 43132 1 0 44133 1 0 44134 1 0 45135 1 0 45136 1 0 46137 1 0 46138 1 0 47139 1 0 48140 1 0 48141 1 0 48142 1 0 49143 1 0 49144 1 0 49145 1 0 53146 1 0 53147 1 0 54148 1 0 54149 1 0 55150 1 0 55151 1 0 56152 1 0 56153 1 0 57154 1 0 57155 1 0 58156 1 0 58157 1 0 59158 1 0 59159 1 0 60160 1 0 60161 1 0 61162 1 0 62163 1 0 62164 1 0 62165 1 0 63166 1 0 63167 1 0 64168 1 0 64169 1 0 64170 1 0 68171 1 0 68172 1 0 69173 1 0 69174 1 0 70175 1 0 70176 1 0 71177 1 0 71178 1 0 72179 1 0 72180 1 0 73181 1 0 73182 1 0 74183 1 0 74184 1 0 75185 1 0 75186 1 0 76187 1 0 77188 1 0 77189 1 0 77190 1 0 78191 1 0 78192 1 0 79193 1 0 79194 1 0 79195 1 0 M END