HMDB0113064 RDKit 3D PE-NMe(16:1(9Z)/16:0) 122121 0 0 0 0 0 0 0 0999 V2000 -4.6606 3.2551 5.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3852 3.8480 5.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1592 3.1531 5.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 3.2510 7.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 4.6484 7.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 5.4517 7.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3797 4.8504 7.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 4.4181 7.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 4.4893 5.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6107 3.0977 4.9019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 2.4772 5.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1204 1.1235 4.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 0.8633 3.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3238 1.1616 2.3723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 0.6265 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 0.8899 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 1.4527 0.2259 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1927 0.5329 -1.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3681 0.6897 -2.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 -0.1431 -2.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6560 -0.0850 -3.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2127 -0.2912 -4.7447 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6058 -0.2355 -6.2206 P 0 0 0 0 0 5 0 0 0 0 0 0 -1.4127 -1.5129 -6.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6394 1.1051 -6.2356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 -0.0788 -7.4395 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -0.6536 -7.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -0.4992 -8.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2901 -1.1724 -9.3468 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3157 -0.9906 -10.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7310 0.0661 -1.3228 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 -0.8933 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6385 -2.0373 -0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0660 -0.5595 0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 0.5917 0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7231 0.5447 -0.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8677 -0.2984 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0491 -1.7203 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 -2.6370 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3192 -3.9989 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7462 -4.7091 -1.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3170 -5.1629 -1.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 -5.9381 -2.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4984 -6.5582 -2.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 -5.7307 -2.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 -4.7474 -3.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -3.9624 -2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4273 -4.9125 -2.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0253 3.9098 6.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5653 2.2427 5.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4575 3.2442 4.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 3.6762 3.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3385 4.9506 5.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2504 2.0802 5.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2941 3.5641 5.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 2.6056 7.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 2.7863 7.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 5.1423 7.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0900 4.6016 8.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9624 6.4381 7.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8789 5.7337 6.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 4.7547 8.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2612 3.9934 7.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6256 4.9870 5.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3822 5.0345 5.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 2.4668 5.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 3.2778 3.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7824 2.3488 6.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7679 3.1663 5.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 0.5166 5.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9087 0.5875 5.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3241 1.3257 3.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5520 -0.2578 3.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 0.6950 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1788 2.2338 2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8711 1.2135 0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1381 -0.4481 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9189 0.4137 -3.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 1.7742 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -1.2191 -2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3626 -0.9347 -3.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2198 0.8445 -3.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1344 1.1230 -7.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6251 -1.7156 -6.8282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -0.1265 -6.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9725 0.5811 -8.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -0.9403 -7.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4342 -0.6516 -9.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 -1.7166 -10.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0427 -10.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 -1.0853 -11.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4814 -1.4112 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3531 -0.1265 1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6250 0.7626 1.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2796 1.5421 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0991 1.6425 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0331 0.4822 -1.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4441 0.1153 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7109 0.0433 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -2.1011 -2.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1206 -1.9915 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 -2.7997 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 -2.3158 0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4212 -3.7929 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2762 -4.6064 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7211 -4.0651 -2.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 -5.5860 -1.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 -5.8402 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7097 -4.2557 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6125 -6.7290 -2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8907 -5.2850 -3.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2757 -7.1828 -3.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5786 -7.3189 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 -6.4130 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3287 -5.2539 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1604 -5.3117 -4.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8517 -4.0122 -3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4340 -3.2727 -3.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1664 -3.4135 -1.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -5.4711 -1.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4947 -5.5741 -3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3289 -4.2645 -2.7302 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 2 0 8 9 1 0 9 10 1 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 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 20 31 1 0 31 32 1 0 32 33 2 0 32 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 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 1 49 1 0 1 50 1 0 1 51 1 0 2 52 1 0 2 53 1 0 3 54 1 0 3 55 1 0 4 56 1 0 4 57 1 0 5 58 1 0 5 59 1 0 6 60 1 0 6 61 1 0 7 62 1 0 8 63 1 0 9 64 1 0 9 65 1 0 10 66 1 0 10 67 1 0 11 68 1 0 11 69 1 0 12 70 1 0 12 71 1 0 13 72 1 0 13 73 1 0 14 74 1 0 14 75 1 0 15 76 1 0 15 77 1 0 19 78 1 0 19 79 1 0 20 80 1 0 21 81 1 0 21 82 1 0 25 83 1 0 27 84 1 0 27 85 1 0 28 86 1 0 28 87 1 0 29 88 1 0 30 89 1 0 30 90 1 0 30 91 1 0 34 92 1 0 34 93 1 0 35 94 1 0 35 95 1 0 36 96 1 0 36 97 1 0 37 98 1 0 37 99 1 0 38100 1 0 38101 1 0 39102 1 0 39103 1 0 40104 1 0 40105 1 0 41106 1 0 41107 1 0 42108 1 0 42109 1 0 43110 1 0 43111 1 0 44112 1 0 44113 1 0 45114 1 0 45115 1 0 46116 1 0 46117 1 0 47118 1 0 47119 1 0 48120 1 0 48121 1 0 48122 1 0 M END