HMDB0289409 RDKit 3D PC(DiMe(9,5)/18:3(10,12,15)-OH(9)) 138138 0 0 0 0 0 0 0 0999 V2000 -4.6673 -6.6980 -9.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1991 -6.2149 -7.7146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1758 -6.3185 -6.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 -6.7839 -6.7791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 -6.9979 -5.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 -6.6711 -4.5693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5769 -6.1616 -3.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 -5.9307 -2.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1343 -5.4135 -1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -5.1249 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2513 -5.2181 0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2692 -3.8927 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8502 -2.5982 -0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 -2.4261 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2342 -2.3514 -2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6188 -1.1273 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7946 -0.8529 -1.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -1.8085 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 -1.8433 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0446 -2.7157 0.9632 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3697 -0.8982 1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -0.9796 2.6196 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4812 0.3079 3.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2819 0.4129 2.4036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6018 1.4570 2.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3659 2.3915 3.3645 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 1.4922 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7340 2.6820 1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9512 2.5398 1.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8929 3.6681 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3834 5.0274 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 5.1420 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3931 6.5849 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7506 6.9532 -2.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 6.2910 -2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2591 6.8717 -2.0086 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7369 6.0871 -2.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 6.3865 -2.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6441 5.7497 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1197 5.9616 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3751 5.2874 0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8098 5.4064 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2503 4.8953 -2.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0162 3.6999 -3.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1408 5.0470 -2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 3.9820 -3.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -0.9580 3.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 -2.0083 2.8626 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8695 -1.8353 3.6368 P 0 0 0 0 0 5 0 0 0 0 0 0 6.7061 -0.8601 2.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6765 -3.3418 3.5401 O 0 0 0 0 0 1 0 0 0 0 0 0 5.7534 -1.4299 5.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2338 -0.1603 5.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1155 0.1291 7.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7995 0.0969 7.5590 N 0 0 0 0 0 4 0 0 0 0 0 0 3.8623 0.9859 6.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2481 -1.2574 7.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8242 0.4841 8.9843 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8209 -6.0935 -9.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 -7.7848 -8.9648 H 0 0 0 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8254 3.8475 -4.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -0.8557 4.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0809 -0.0128 2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7346 0.6195 4.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3358 -0.0827 5.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5461 1.1463 7.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7913 -0.5764 7.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8291 0.6002 7.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9749 0.9660 5.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9349 2.0129 7.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9873 -1.9675 7.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 -1.5331 6.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3909 -1.2405 8.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 0.0910 9.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6554 -0.0018 9.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8007 1.5849 9.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 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 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 37 43 2 0 43 44 1 0 43 45 1 0 45 46 1 0 22 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 49 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 55 58 1 0 45 35 2 0 1 59 1 0 1 60 1 0 1 61 1 0 2 62 1 0 2 63 1 0 3 64 1 0 4 65 1 0 5 66 1 0 5 67 1 0 6 68 1 0 7 69 1 0 8 70 1 0 9 71 1 0 10 72 1 0 11 73 1 0 12 74 1 0 12 75 1 0 13 76 1 0 13 77 1 0 14 78 1 0 14 79 1 0 15 80 1 0 15 81 1 0 16 82 1 0 16 83 1 0 17 84 1 0 17 85 1 0 18 86 1 0 18 87 1 0 22 88 1 6 23 89 1 0 23 90 1 0 27 91 1 0 27 92 1 0 28 93 1 0 28 94 1 0 29 95 1 0 29 96 1 0 30 97 1 0 30 98 1 0 31 99 1 0 31100 1 0 32101 1 0 32102 1 0 33103 1 0 33104 1 0 34105 1 0 34106 1 0 38107 1 0 38108 1 0 39109 1 0 39110 1 0 40111 1 0 40112 1 0 41113 1 0 41114 1 0 42115 1 0 42116 1 0 42117 1 0 44118 1 0 44119 1 0 44120 1 0 46121 1 0 46122 1 0 46123 1 0 47124 1 0 47125 1 0 53126 1 0 53127 1 0 54128 1 0 54129 1 0 56130 1 0 56131 1 0 56132 1 0 57133 1 0 57134 1 0 57135 1 0 58136 1 0 58137 1 0 58138 1 0 M CHG 2 51 -1 55 1 M END