HMDB0298346 RDKit 3D DG(i-12:0/20:4(5Z,8Z,10E,14Z)-OH(12S)/0:0) 101100 0 0 0 0 0 0 0 0999 V2000 -11.3191 0.9125 1.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1961 1.9156 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7116 2.1264 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2173 0.8313 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6913 0.8646 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5101 1.5015 -2.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 2.1073 -1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3549 2.3425 -0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9789 1.6849 0.3534 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9632 2.2508 -0.3743 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1660 0.2406 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 -0.6298 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8261 -2.0201 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3267 -2.9499 1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 -2.7359 2.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -3.2354 2.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4767 -3.8224 1.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -4.1658 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 -3.4532 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8530 -1.9648 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 -1.2346 -0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8741 -1.8351 -1.7852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3237 0.1262 -0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 0.8211 -1.5712 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5846 1.8979 -2.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3580 1.2773 -3.1543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2996 1.4245 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8730 0.3947 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6249 -0.6456 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8244 -0.6819 -1.5469 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2011 -1.7305 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -2.6630 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2077 -2.1984 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4157 -1.8086 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4493 -0.7078 0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 0.6585 0.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0097 1.1681 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4486 1.2400 -0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8089 2.1151 0.6732 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4065 3.5579 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3414 2.0875 0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9595 -0.0865 2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7976 0.7723 0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0574 1.2646 2.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3349 1.5047 2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4587 2.8883 2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6693 2.4512 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0594 2.9859 0.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6079 0.2972 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1674 0.1668 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6966 -0.2505 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6087 1.2149 -2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3796 1.4707 -3.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 2.5372 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 3.4363 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0203 1.9205 0.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7960 1.8358 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 2.7800 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7444 -0.1128 -0.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0758 -0.2430 1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4076 -2.3363 -0.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 -3.9827 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1228 -3.1725 3.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5619 -1.6400 2.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6547 -3.0755 3.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4232 -4.1225 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6281 -5.2523 0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7639 -3.8714 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -3.8729 -0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9777 -3.6906 -1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8828 -1.6275 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 -1.8285 0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 0.1696 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3097 2.5118 -2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 2.5421 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 1.4593 -4.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0340 2.0364 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 2.0859 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6862 -1.2350 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2727 -2.2763 0.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -3.6229 0.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 -3.0559 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9540 -1.3773 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5626 -3.0461 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2300 -1.6842 -1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7390 -2.7699 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5199 -0.6595 1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8522 -0.9447 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0642 0.7142 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2250 1.3453 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8593 0.5139 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6595 2.1762 -1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9449 0.2545 -0.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9618 1.7045 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4145 1.7377 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3870 3.7235 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3601 3.8388 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1280 4.2530 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6708 1.8137 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7842 3.0565 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7820 1.3099 0.1083 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 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 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 39 41 1 0 1 42 1 0 1 43 1 0 1 44 1 0 2 45 1 0 2 46 1 0 3 47 1 0 3 48 1 0 4 49 1 0 4 50 1 0 5 51 1 0 5 52 1 0 6 53 1 0 7 54 1 0 8 55 1 0 8 56 1 0 9 57 1 1 10 58 1 0 11 59 1 0 12 60 1 0 13 61 1 0 14 62 1 0 15 63 1 0 15 64 1 0 16 65 1 0 17 66 1 0 18 67 1 0 18 68 1 0 19 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 24 73 1 6 25 74 1 0 25 75 1 0 26 76 1 0 27 77 1 0 27 78 1 0 31 79 1 0 31 80 1 0 32 81 1 0 32 82 1 0 33 83 1 0 33 84 1 0 34 85 1 0 34 86 1 0 35 87 1 0 35 88 1 0 36 89 1 0 36 90 1 0 37 91 1 0 37 92 1 0 38 93 1 0 38 94 1 0 39 95 1 0 40 96 1 0 40 97 1 0 40 98 1 0 41 99 1 0 41100 1 0 41101 1 0 M END