HMDB0290277 RDKit 3D SM(d16:1/18:2(10E,12Z)+=O(9)) 122121 0 0 0 0 0 0 0 0999 V2000 -2.1769 -7.3855 -2.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8833 -7.7814 -4.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2532 -7.2510 -4.3793 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3126 -7.5947 -3.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 -7.2400 -1.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3661 -7.6717 -1.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1330 -6.8895 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8982 -5.4792 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7139 -4.7253 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5184 -3.2938 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3552 -2.6638 1.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3730 -2.5444 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4546 -1.1378 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3041 -0.2627 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4530 1.1269 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 2.0012 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 3.3805 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 4.3657 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 3.9995 1.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8264 2.7795 1.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 4.9791 1.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 4.8622 1.7520 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2014 5.7462 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3108 5.4771 -0.3612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3576 6.5753 -1.1074 P 0 0 0 0 0 5 0 0 0 0 0 0 1.6082 7.7123 -1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 7.2298 0.1179 O 0 0 0 0 0 1 0 0 0 0 0 0 3.3507 5.7582 -2.1674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6996 6.0151 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6439 5.3533 -2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6214 3.9327 -2.9119 N 0 0 0 0 0 4 0 0 0 0 0 0 4.6968 3.5324 -3.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9242 3.3692 -3.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1843 3.2841 -1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4059 5.2385 3.2113 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8550 5.2177 3.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 4.2622 4.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1736 2.9525 4.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6401 2.0702 5.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 0.9856 5.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5585 -0.1293 4.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0197 0.0170 3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2046 -1.4248 2.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6256 -1.3896 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -0.7117 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2239 -0.7512 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 -2.1374 -1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 -1.9887 -2.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9207 -1.2568 -2.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 -8.1837 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5848 -6.4931 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1172 -7.1280 -3.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2610 -7.3898 -5.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 -8.8944 -4.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6480 -7.6063 -5.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1577 -6.1397 -4.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2733 -7.1101 -3.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5393 -8.6947 -3.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 -6.2072 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2984 -7.8572 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6363 -8.7549 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0201 -7.3011 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0729 -4.9929 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5577 -5.2178 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3918 -2.6285 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4456 -3.0485 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4339 -0.7264 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4287 -1.1199 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 -0.7168 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3281 -0.2519 -1.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5704 1.1003 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3970 1.5782 0.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2637 2.0857 -1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 1.4636 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4237 3.7660 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7392 3.2942 1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 5.3644 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2009 4.4062 -0.6658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3805 5.9924 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5706 3.8009 1.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1970 5.7643 1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 6.8044 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8981 5.6413 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 7.1027 -1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6755 5.6501 -2.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5493 5.7938 -3.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6642 3.4619 -3.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9549 2.4969 -4.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7122 4.2576 -4.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4480 4.0302 -3.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5196 3.1437 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7171 2.4116 -3.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 3.1233 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6076 2.2344 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6345 3.7195 -0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0801 6.2526 3.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 5.8812 4.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 4.6214 5.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0737 2.5620 3.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9266 2.6692 6.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6162 1.5594 4.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 1.5486 5.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 0.6516 6.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2945 -0.8344 5.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3789 -0.7851 4.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3419 0.5233 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0049 0.4903 3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -1.9213 2.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9618 -1.9646 3.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -2.4410 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8666 -0.8338 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8332 0.3345 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7819 -1.1486 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 -0.2416 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -0.2199 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -2.7423 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -2.6851 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7071 -2.9795 -3.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8342 -1.4250 -3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6428 -1.4476 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7171 -0.1485 -2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3535 -1.5786 -3.7882 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 2 0 9 10 1 0 10 11 2 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 25 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 22 35 1 0 35 36 1 0 35 37 1 0 37 38 2 0 38 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 48 49 1 0 1 50 1 0 1 51 1 0 1 52 1 0 2 53 1 0 2 54 1 0 3 55 1 0 3 56 1 0 4 57 1 0 4 58 1 0 5 59 1 0 5 60 1 0 6 61 1 0 7 62 1 0 8 63 1 0 9 64 1 0 12 65 1 0 12 66 1 0 13 67 1 0 13 68 1 0 14 69 1 0 14 70 1 0 15 71 1 0 15 72 1 0 16 73 1 0 16 74 1 0 17 75 1 0 17 76 1 0 18 77 1 0 18 78 1 0 21 79 1 0 22 80 1 1 23 81 1 0 23 82 1 0 29 83 1 0 29 84 1 0 30 85 1 0 30 86 1 0 32 87 1 0 32 88 1 0 32 89 1 0 33 90 1 0 33 91 1 0 33 92 1 0 34 93 1 0 34 94 1 0 34 95 1 0 35 96 1 6 36 97 1 0 37 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 42107 1 0 43108 1 0 43109 1 0 44110 1 0 44111 1 0 45112 1 0 45113 1 0 46114 1 0 46115 1 0 47116 1 0 47117 1 0 48118 1 0 48119 1 0 49120 1 0 49121 1 0 49122 1 0 M CHG 2 27 -1 31 1 M END