HMDB0299129 RDKit 3D DG(i-15:0/20:3(6,8,11)-OH(5)/0:0) 112111 0 0 0 0 0 0 0 0999 V2000 14.0617 1.3457 3.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1531 0.2607 3.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7392 -0.6089 2.3865 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1224 0.1661 1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0126 0.8948 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8563 0.0767 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1739 -0.9482 -0.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9344 -1.6641 -1.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9358 -0.9132 -2.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9936 0.3174 -2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8936 1.0117 -3.3657 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7495 0.1262 -3.5574 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 0.3899 -3.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4185 -0.5248 -3.3325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1727 -0.2553 -2.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0607 -1.1720 -3.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -0.4740 -3.2747 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -2.3200 -2.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 -2.2416 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3967 -1.6062 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2659 -0.1807 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1698 0.6584 -0.5822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0285 0.3812 -0.2762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 1.7748 -0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0467 2.1433 -1.5866 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 3.5397 -1.6051 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8692 2.2974 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1649 1.8632 0.9661 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7473 0.6464 1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 -0.3735 1.0616 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 0.4904 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 0.7082 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3520 0.6103 -0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7793 -0.7344 0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2977 -0.8182 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8366 0.1724 1.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3229 0.0635 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9689 0.3713 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4932 0.2811 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9615 -1.0856 0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4764 -1.1079 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0068 -0.1406 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4943 -0.4557 3.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5119 -0.3070 1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0 14.1446 1.3862 5.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6002 2.3428 3.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0811 1.3006 3.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9915 -0.4181 4.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1621 0.6554 3.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0531 -1.4540 2.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6726 -1.0527 2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8554 0.9478 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7088 -0.4813 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6104 1.6310 1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4222 1.4874 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4039 -0.5129 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0434 0.7329 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7659 -0.5631 -1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8459 -1.7475 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1855 -2.5839 -2.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4069 -2.1304 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9864 -1.4558 -2.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9305 0.8726 -2.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3055 1.4119 -4.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5624 1.8343 -2.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8822 -0.8075 -4.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4083 1.3218 -2.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 -1.4618 -3.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0643 0.6738 -2.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2487 -1.6220 -4.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6446 -0.2844 -4.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6615 -3.1448 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9473 -2.8799 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5904 -3.3287 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5350 -1.8150 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4643 -2.1090 -0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -1.8557 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7974 2.2938 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0919 1.7627 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 1.7855 -2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8992 3.8584 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2655 1.9115 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8580 3.4176 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6401 1.1929 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4187 -0.5717 1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4479 -0.0227 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5484 1.7126 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7283 1.4365 0.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7489 0.8803 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3665 -0.9697 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4536 -1.5422 -0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5397 -1.8483 0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6531 -0.6156 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6043 1.2268 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4202 -0.0101 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5643 -0.9603 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7004 0.8274 2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7333 1.4251 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6025 -0.2954 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.8644 0.6068 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7960 1.0655 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7198 -1.7533 -0.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4623 -1.5366 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8579 -2.1065 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8336 -0.7452 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.7860 0.9104 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1918 -1.5190 3.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.2811 -0.2161 3.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6308 0.2147 3.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9572 0.1737 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7999 -1.3806 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9025 0.1670 2.6954 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 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 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 42 43 1 0 42 44 1 0 1 45 1 0 1 46 1 0 1 47 1 0 2 48 1 0 2 49 1 0 3 50 1 0 3 51 1 0 4 52 1 0 4 53 1 0 5 54 1 0 5 55 1 0 6 56 1 0 6 57 1 0 7 58 1 0 7 59 1 0 8 60 1 0 8 61 1 0 9 62 1 0 10 63 1 0 11 64 1 0 11 65 1 0 12 66 1 0 13 67 1 0 14 68 1 0 15 69 1 0 16 70 1 0 17 71 1 0 18 72 1 0 18 73 1 0 19 74 1 0 19 75 1 0 20 76 1 0 20 77 1 0 24 78 1 6 25 79 1 0 25 80 1 0 26 81 1 0 27 82 1 0 27 83 1 0 31 84 1 0 31 85 1 0 32 86 1 0 32 87 1 0 33 88 1 0 33 89 1 0 34 90 1 0 34 91 1 0 35 92 1 0 35 93 1 0 36 94 1 0 36 95 1 0 37 96 1 0 37 97 1 0 38 98 1 0 38 99 1 0 39100 1 0 39101 1 0 40102 1 0 40103 1 0 41104 1 0 41105 1 0 42106 1 0 43107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 44112 1 0 M END