HMDB0112744 RDKit 3D PS(22:1(13Z)/18:2(9Z,12Z)) 142141 0 0 0 0 0 0 0 0999 V2000 3.7180 -6.4725 2.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -6.2567 2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 -5.9772 0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9849 -5.8453 0.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8313 -4.8013 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7753 -4.6210 2.7388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7383 -3.4408 3.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 -2.1074 2.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8378 -1.0455 3.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7244 -0.9621 3.7212 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0656 -2.1389 4.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5872 -2.0820 3.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 -1.8795 2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7283 -2.8467 1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -2.6137 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -1.5291 -0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 -0.1537 -0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2263 0.8715 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4159 1.2055 -1.1697 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 1.3930 -2.0666 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5933 2.3576 -3.0672 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6635 3.5481 -2.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 4.1432 -1.6129 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9893 5.1664 -1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 5.5471 -2.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 5.8007 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 6.3210 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1222 5.0962 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5687 5.3087 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2067 3.9554 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 3.9369 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 2.5003 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6140 2.3658 1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9018 2.8109 2.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3441 2.6111 3.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7640 1.1410 3.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0078 0.3541 4.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2580 -0.6717 4.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0394 -1.2257 2.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4533 -2.6990 2.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1931 -3.2588 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9546 -2.5472 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6733 -3.1255 -1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1951 -3.0175 -1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0427 -3.6195 -2.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8672 -2.9116 -3.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2641 1.7482 -4.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9029 1.4107 -4.3914 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 0.7263 -5.8148 P 0 0 0 0 0 5 0 0 0 0 0 0 1.7312 1.5932 -6.9735 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 -0.8489 -5.9239 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 0.6742 -5.6646 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9084 1.7329 -6.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 1.7798 -6.2623 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8858 2.9170 -7.0333 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 2.0320 -4.8371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4244 3.0776 -4.5003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5109 1.1249 -3.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2540 -5.9818 3.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5103 -7.5766 2.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 -6.2248 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7104 -7.1527 2.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4153 -5.3332 3.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 -5.1892 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2062 -6.9221 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5256 -6.8392 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1031 -5.7055 -0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7211 -3.8240 0.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9091 -5.0920 1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7650 -5.5476 3.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6933 -3.5667 4.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8436 -1.7053 3.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8978 -2.0986 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1285 -0.0018 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1701 0.0145 3.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4444 -3.0659 3.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1182 -2.0129 5.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1375 -2.9952 4.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1680 -1.2243 4.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1108 -1.9250 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4326 -0.7981 2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8273 -3.0851 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -3.8537 1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2178 -2.5367 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4868 -3.6122 -0.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0324 -1.7439 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -1.5364 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 0.0531 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 0.0395 0.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6131 2.6641 -3.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5991 3.2813 -3.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9064 4.3285 -3.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8305 6.6446 0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3780 5.0358 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 7.0680 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 6.7086 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 4.5537 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3447 4.4239 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 5.7176 1.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 5.9529 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1327 3.5783 -0.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6367 3.2171 1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8390 4.3009 2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2510 4.5627 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0783 2.1350 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5140 1.8135 1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9311 1.3464 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1709 3.0593 0.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 3.9140 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2043 2.3458 3.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9694 3.1029 2.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5055 3.0012 4.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8313 1.1699 3.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8131 0.7570 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0551 0.6257 5.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7231 -1.1894 4.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6979 -0.7172 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 -1.1951 2.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5443 -2.7658 2.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8705 -3.2209 3.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1034 -3.1311 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4228 -4.3398 1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0250 -2.6341 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7203 -1.4703 0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9104 -4.2127 -1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2991 -2.5875 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8136 -1.9946 -1.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6047 -3.6462 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3801 -4.6725 -2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9823 -3.5825 -3.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3450 -3.0205 -4.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 -1.8161 -3.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8681 -3.3830 -4.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9160 0.8907 -4.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3558 2.5644 -5.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1804 -1.4485 -6.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 1.7203 -7.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5181 2.6662 -5.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 0.8247 -6.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 3.7076 -6.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8432 3.2102 -6.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5771 1.3645 -2.8659 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 2 0 10 11 1 0 11 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 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 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 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 21 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 54 56 1 0 56 57 2 0 56 58 1 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 3 65 1 0 4 66 1 0 4 67 1 0 5 68 1 0 5 69 1 0 6 70 1 0 7 71 1 0 8 72 1 0 8 73 1 0 9 74 1 0 10 75 1 0 11 76 1 0 11 77 1 0 12 78 1 0 12 79 1 0 13 80 1 0 13 81 1 0 14 82 1 0 14 83 1 0 15 84 1 0 15 85 1 0 16 86 1 0 16 87 1 0 17 88 1 0 17 89 1 0 21 90 1 6 22 91 1 0 22 92 1 0 26 93 1 0 26 94 1 0 27 95 1 0 27 96 1 0 28 97 1 0 28 98 1 0 29 99 1 0 29100 1 0 30101 1 0 30102 1 0 31103 1 0 31104 1 0 32105 1 0 32106 1 0 33107 1 0 33108 1 0 34109 1 0 34110 1 0 35111 1 0 35112 1 0 36113 1 0 36114 1 0 37115 1 0 38116 1 0 39117 1 0 39118 1 0 40119 1 0 40120 1 0 41121 1 0 41122 1 0 42123 1 0 42124 1 0 43125 1 0 43126 1 0 44127 1 0 44128 1 0 45129 1 0 45130 1 0 46131 1 0 46132 1 0 46133 1 0 47134 1 0 47135 1 0 51136 1 0 53137 1 0 53138 1 0 54139 1 6 55140 1 0 55141 1 0 58142 1 0 M END